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sweet; anise; cherry; bitter almond sweet anise"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1001491_html.html", "text": "fruity"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1001491_html.html", "text": "strong sharp sweet bitter almond cherry"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1001491_html.html", "text": "almond, fruity, powdery, nutty and benzaldehyde-like"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1001491_html.html", "text": "strong sweet, bitter almond-like"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1001491_html.html", "text": "aromatic, spicy, stinging"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1001491_html.html", "text": "strong sharp sweet bitter almond cherry sweet aromatic spicy bitter-almond Powerful sweet Blends-well-with - +Vanillin +Coumarin +Benzophenone +Heliotropin +Bois De Rose Oil Gums"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1001491_html.html", "text": "FRUITY, POWERFUL, CHERRY, BITTER ALMOND"}], "pimt_version": "v11", "poucher_tier": "base", "profile_id": "v11_cas_100-52-7", "smiles": "O=Cc1ccccc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.6471390248139453, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": 499.0, "cas": "103-45-7", "descriptor_distribution": {"F": 0.3333333333333333, "G": 0.1111111111111111, "P": 0.1111111111111111, "Q": 0.1111111111111111, "R": 0.2222222222222222, "Y": 0.1111111111111111}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.3, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 12.0, "rotatable_bonds": 3.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": -0.3010299956639812, "logp": 1.7922, "matched_description_terms_by_class": {"F": ["fruity", "peach", "pear"], "G": ["green"], "P": ["honey"], "Q": ["balsamic"], "R": ["rose", "rosy"], "Y": ["yeasty"]}, "molecular_weight": 164.2, "name": "Phenethyl acetate", "natural_synthetic": "unknown", "odor_description": "floral rose sweet honey fruity tropical | Sweet, honey, floral rosy, with a slight yeasty honey note with a cocoa and balsamic nuance | floral rose sweet honey fruity tropical; Givaudan Corporation; sweet; honey; floral; rose; yeasty; cocoa; balsamic; Sweet, honey, floral rosy, with a slight yeasty honey note with a cocoa and balsamic nuance; fresh, fruity, pear note; Floral, sweet: honey, rosy, yeasty, cocoa, basalmic; Sweet, floral-rose and gardenia, fruity-peach, honey, green | floral | fresh, fruity, pear note | Floral, sweet: honey, rosy, yeasty, cocoa, basalmic", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1010031", "text": "floral rose sweet honey fruity tropical"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1010031", "text": "Sweet, honey, floral rosy, with a slight yeasty honey note with a cocoa and balsamic nuance"}, {"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1010031.html", "text": "floral rose sweet honey fruity tropical; Givaudan Corporation; sweet; honey; floral; rose; yeasty; cocoa; balsamic; Sweet, honey, floral rosy, with a slight yeasty honey note with a cocoa and balsamic nuance; fresh, fruity, pear note; Floral, sweet: honey, rosy, yeasty, cocoa, basalmic; Sweet, floral-rose and gardenia, fruity-peach, honey, green"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1010031_html.html", "text": "floral"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1010031_html.html", "text": "fresh, fruity, pear note"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1010031_html.html", "text": "Floral, sweet: honey, rosy, yeasty, cocoa, basalmic"}], "pimt_version": "v11", "poucher_tier": "mid", "profile_id": "v11_cas_103-45-7", "smiles": "CC(=O)OCCC1=CC=CC=C1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 0.5560885171643868, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.5}
{"boiling_point_k": 553.0, "cas": "103-82-2", "descriptor_distribution": {"U": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.125, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 10.0, "rotatable_bonds": 2.0, "tpsa": 37.3}, "log10_vapor_pressure_pa": -1.3010299956639813, "logp": 1.3137, "matched_description_terms_by_class": {"A": ["waxy"], "P": ["honey"], "R": ["rose"], "U": ["animal", "civet"]}, "molecular_weight": 136.15, "name": "PHENYLACETIC ACID", "natural_synthetic": "unknown", "odor_description": "sweet honey floral honeysuckle sour waxy civet | Sweet, floral, honey, rose, chocolate, tobacco and powdery with animal nuances | Sweet, animal-honey-like odor of extraordinary tenacity. In aqueous dilution the . Tiny crystal scales of the acid will emanate a very perceptible odor virtually through several decades if left in the open (e | sweet honey floral honeysuckle sour waxy civet; sweet; floral; honey; rose; chocolate; tobacco; powdery; animal; Sweet, floral, honey, rose, chocolate, tobacco and powdery with animal nuances | honey | sweet honey floral honeysuckle sour waxy civet | Sweet, floral, honey, rose, chocolate, tobacco and powdery with animal nuances", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1009911", "text": "sweet honey floral honeysuckle sour waxy civet"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1009911", "text": "Sweet, floral, honey, rose, chocolate, tobacco and powdery with animal nuances"}, {"join_method": "verified-cas-bridge", "source": "arctander", "source_ref": 2492, "text": "Sweet, animal-honey-like odor of extraordinary tenacity. In aqueous dilution the . Tiny crystal scales of the acid will emanate a very perceptible odor virtually through several decades if left in the open (e"}, {"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1009911.html", "text": "sweet honey floral honeysuckle sour waxy civet; sweet; floral; honey; rose; chocolate; tobacco; powdery; animal; Sweet, floral, honey, rose, chocolate, tobacco and powdery with animal nuances"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1009911_html.html", "text": "honey"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1009911_html.html", "text": "sweet honey floral honeysuckle sour waxy civet"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1009911_html.html", "text": "Sweet, floral, honey, rose, chocolate, tobacco and powdery with animal nuances"}], "pimt_version": "v11", "poucher_tier": "base", "profile_id": "v11_cas_103-82-2", "smiles": "C1=CC=C(C=C1)CC(=O)O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.685335151802088, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.05}
{"aliases": [], "cas": "10339-55-6", "descriptor_distribution": {"A": 0.1111111111111111, "C": 0.1111111111111111, "G": 0.1111111111111111, "H": 0.2222222222222222, "L": 0.2222222222222222, "R": 0.1111111111111111, "W": 0.1111111111111111}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8181818181818182, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 12.0, "rotatable_bonds": 5.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": null, "logp": 3.283900000000002, "matched_description_terms_by_class": {"A": ["waxy"], "C": ["bergamot"], "G": ["green"], "H": ["herbal", "lavender"], "L": ["fresh floral", "linalool"], "R": ["rose"], "W": ["woody"]}, "molecular_weight": 170.29599999999996, "name": "Ethyl Linalool", "odor_description": "fresh bois de rose herbal wet green lavender bergamot | Floral, only slightly woody-green, soft odor of moderate tenacity. The odor type compared to Linalool indicates that ““Ethyl Iinalool’” is softer, more waxy, less volatile, less woodygrecn and overall more floral | fresh bois de rose herbal wet green lavender bergamot; Givaudan Corporation; Givaudan; Ethyl Linalool; Fresh, Floral, Rich; Pell Wall Perfumes; Fresh, floral, herbal-coriander, rosewood, wet, green, bergamot, lavender; Perfumery Laboratory; Sweet, fresh, floral fragrance. Sweeter and less woody compared with Linalool", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1015171", "text": "fresh bois de rose herbal wet green lavender bergamot"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 1279, "text": "Floral, only slightly woody-green, soft odor of moderate tenacity. The odor type compared to Linalool indicates that ““Ethyl Iinalool’” is softer, more waxy, less volatile, less woodygrecn and overall more floral"}, {"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1015171.html", "text": "fresh bois de rose herbal wet green lavender bergamot; Givaudan Corporation; Givaudan; Ethyl Linalool; Fresh, Floral, Rich; Pell Wall Perfumes; Fresh, floral, herbal-coriander, rosewood, wet, green, bergamot, lavender; Perfumery Laboratory; Sweet, fresh, floral fragrance. Sweeter and less woody compared with Linalool"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_10339-55-6", "smiles": "CCC(C)(O)CC/C=C(C)/CC", "source_fields": ["data/substitution_eval_set_v11.jsonl", "scripts/pimt_v11_build.py:EXTRA_MATERIALS"], "substantivity_log10_predicted": 1.4308758858628436, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": []}
{"aliases": ["Cinnamyl alcohol"], "boiling_point_k": 516.0, "cas": "104-54-1", "descriptor_distribution": {"G": 0.125, "Q": 0.375, "R": 0.125, "S": 0.375}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.1111111111111111, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 10.0, "rotatable_bonds": 2.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": 0.0, "logp": 1.6921000000000002, "matched_description_terms_by_class": {"G": ["green"], "Q": ["balsam", "balsamic", "tolu"], "R": ["rose"], "S": ["cinnamon", "spice", "spicy"]}, "molecular_weight": 134.17, "name": "cinnamyl alcohol", "natural_synthetic": "unknown", "odor_description": "Cinnamon spice, floral, green and fermented with powdery balsamic nuances | sweet balsam hyacinth spicy green powdery cinnamic | CH=CH–CH20H. ‘“Styrone”< Commercial products are chiefly rrcm-isomer, but perfumers are inclined to favor the uncommon cis-isomer for its finer odor. Warm-balsamic, floral, sweet odor with a topnote of variable strength according to the purity of the material. Aldehyde content, which in good grades is well below 1.0 may in other commercial lots be about 1.5 and this will influence the odor of the alcohol perceptibly. Overall Hyacinth-type odor with some resemblance to Rose | sweet balsam hyacinth spicy green powdery cinnamic; cinnamon; spicy; floral; green; fermented; powdery; balsamic; Cinnamon spice, floral, green and fermented with powdery balsamic nuances; sweet, balsamic, floral tending towards hyacinth; balsamic, sweet, aromatic, floreal, cinnamomum; sweet balsam hyacinth sweet-warm aromatic-floral balsamic slightly-spice-cinnamon; Blends-well-with - +Melilot +Estragon +Peru +Tolu +Olibanum Cinnamic Alcohol Balsams Gums; Pell Wall Perfumes; Cinnamyl Alcohol; Warm-balsamic, floral-hyacinth and rose, sweet, mild almonds; Prodasynth; CINNAMYL ALCOHOL (> 98%); SWEET, BALSAMIC, FLORAL | balsamic | Cinnamon spice, floral, green and fermented with powdery balsamic nuances | sweet, balsamic, floral tending towards hyacinth | balsamic, sweet, aromatic, floreal, cinnamomum | sweet balsam hyacinth sweet-warm aromatic-floral balsamic slightly-spice-cinnamon Blends-well-with - +Melilot +Estragon +Peru +Tolu +Olibanum Cinnamic Alcohol Balsams Gums | SWEET, BALSAMIC, FLORAL", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1003291", "text": "Cinnamon spice, floral, green and fermented with powdery balsamic nuances"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1003291", "text": "sweet balsam hyacinth spicy green powdery cinnamic"}, {"join_method": "verified-cas-bridge", "source": "arctander", "source_ref": 618, "text": "CH=CH–CH20H. ‘“Styrone”< Commercial products are chiefly rrcm-isomer, but perfumers are inclined to favor the uncommon cis-isomer for its finer odor. Warm-balsamic, floral, sweet odor with a topnote of variable strength according to the purity of the material. Aldehyde content, which in good grades is well below 1.0 may in other commercial lots be about 1.5 and this will influence the odor of the alcohol perceptibly. Overall Hyacinth-type odor with some resemblance to Rose"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1003292.html", "text": "sweet balsam hyacinth spicy green powdery cinnamic; cinnamon; spicy; floral; green; fermented; powdery; balsamic; Cinnamon spice, floral, green and fermented with powdery balsamic nuances; sweet, balsamic, floral tending towards hyacinth; balsamic, sweet, aromatic, floreal, cinnamomum; sweet balsam hyacinth sweet-warm aromatic-floral balsamic slightly-spice-cinnamon; Blends-well-with - +Melilot +Estragon +Peru +Tolu +Olibanum Cinnamic Alcohol Balsams Gums; Pell Wall Perfumes; Cinnamyl Alcohol; Warm-balsamic, floral-hyacinth and rose, sweet, mild almonds; Prodasynth; CINNAMYL ALCOHOL (> 98%); SWEET, BALSAMIC, FLORAL"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1003291_html.html", "text": "balsamic"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1003291_html.html", "text": "Cinnamon spice, floral, green and fermented with powdery balsamic nuances"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1003291_html.html", "text": "sweet, balsamic, floral tending towards hyacinth"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1003291_html.html", "text": "balsamic, sweet, aromatic, floreal, cinnamomum"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1003291_html.html", "text": "sweet balsam hyacinth sweet-warm aromatic-floral balsamic slightly-spice-cinnamon Blends-well-with - +Melilot +Estragon +Peru +Tolu +Olibanum Cinnamic Alcohol Balsams Gums"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1003291_html.html", "text": "SWEET, BALSAMIC, FLORAL"}], "pimt_version": "v11", "poucher_tier": "base", "profile_id": "v11_cas_104-54-1", "smiles": "C1=CC=C(C=C1)C=CCO", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.599995756958758, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 1.0}
{"boiling_point_k": null, "cas": "104-55-2", "descriptor_distribution": {"A": 0.06666666666666667, "C": 0.06666666666666667, "E": 0.06666666666666667, "G": 0.06666666666666667, "H": 0.13333333333333333, "J": 0.06666666666666667, "P": 0.06666666666666667, "Q": 0.13333333333333333, "S": 0.26666666666666666, "V": 0.06666666666666667}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.0, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 10.0, "rotatable_bonds": 2.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 1.8987, "matched_description_terms_by_class": {"A": ["aldehydic"], "C": ["bergamot"], "E": ["almond"], "G": ["green"], "H": ["herbal", "lavender"], "J": ["jasmin"], "P": ["honey"], "Q": ["balsamic", "resinous"], "S": ["cinnamon", "clove", "spice", "spicy"], "V": ["vanilla"]}, "molecular_weight": 132.16, "name": "cinnamaldehyde", "natural_synthetic": "unknown", "odor_description": "Cassia, cinnamon, cinnamon bark and red hots | sweet spicy aldehydic aromatic balsamic cinnamyl resinous honey powdery | floral green jasmin lily herbal | sweet spicy aldehydic aromatic balsamic cinnamyl resinous honey powdery; cassia; cinnamon; Cassia, cinnamon, cinnamon bark and red hots; very strong, sweet, balsamic, typically cinnamon, faint almond; cinnamon; clove; spicy; sweet; vanilla; sweet spice candy cinnamon red hots warm sweet aromatic spicy cinnamic cassia balsamic; Blends-well-with - +Acaroid +Lovage +Lavender +Bergamot +Clove Balsams; Prodasynth; CINNAMIC ALDEHYDE, NATURAL (> 98%); STRONG,SWEET,BALSAMIC,CINNAMON BARK | spicy | sweet spicy aldehydic aromatic balsamic cinnamyl resinous honey powdery | Cassia, cinnamon, cinnamon bark and red hots | very strong, sweet, balsamic, typically cinnamon, faint almond | cinnamon; clove; spicy; sweet; vanilla | sweet spice candy cinnamon red hots warm sweet aromatic spicy cinnamic cassia balsamic Blends-well-with - +Acaroid +Lovage +Lavender +Bergamot +Clove Balsams | STRONG,SWEET,BALSAMIC,CINNAMON BARK", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1002631", "text": "Cassia, cinnamon, cinnamon bark and red hots"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1002631", "text": "sweet spicy aldehydic aromatic balsamic cinnamyl resinous honey powdery"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1013171.html", "text": "floral green jasmin lily herbal"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1002631.html", "text": "sweet spicy aldehydic aromatic balsamic cinnamyl resinous honey powdery; cassia; cinnamon; Cassia, cinnamon, cinnamon bark and red hots; very strong, sweet, balsamic, typically cinnamon, faint almond; cinnamon; clove; spicy; sweet; vanilla; sweet spice candy cinnamon red hots warm sweet aromatic spicy cinnamic cassia balsamic; Blends-well-with - +Acaroid +Lovage +Lavender +Bergamot +Clove Balsams; Prodasynth; CINNAMIC ALDEHYDE, NATURAL (> 98%); STRONG,SWEET,BALSAMIC,CINNAMON BARK"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1002631_html.html", "text": "spicy"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1002631_html.html", "text": "sweet spicy aldehydic aromatic balsamic cinnamyl resinous honey powdery"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1002631_html.html", "text": "Cassia, cinnamon, cinnamon bark and red hots"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1002631_html.html", "text": "very strong, sweet, balsamic, typically cinnamon, faint almond"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1002631_html.html", "text": "cinnamon; clove; spicy; sweet; vanilla"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1002631_html.html", "text": "sweet spice candy cinnamon red hots warm sweet aromatic spicy cinnamic cassia balsamic Blends-well-with - +Acaroid +Lovage +Lavender +Bergamot +Clove Balsams"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1002631_html.html", "text": "STRONG,SWEET,BALSAMIC,CINNAMON BARK"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_104-55-2", "smiles": "C1=CC=C(C=C1)C=CC=O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.6543392385436038, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": 438.15, "cas": "104-67-6", "descriptor_distribution": {"A": 0.25, "D": 0.25, "F": 0.375, "V": 0.125}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.9090909090909091, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 13.0, "rotatable_bonds": 6.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": -0.3979756222797316, "logp": 3.052500000000002, "matched_description_terms_by_class": {"A": ["fatty", "waxy"], "D": ["buttery", "creamy"], "F": ["apricot", "fruity", "peach"], "V": ["coumarin"]}, "molecular_weight": 184.27, "name": "Gamma-undecalactone", "natural_synthetic": "unknown", "odor_description": "fruity peach creamy fatty lactonic apricot ketonic coconut Luebke, William | Creamy, fatty, fruity, coconut, peach, Iactonic, ketonic and fruity | fruity peach creamy fatty lactonic apricot ketonic coconut | fruity peach creamy fatty lactonic apricot ketonic coconut; creamy; fatty; fruity; coconut; peach; lactonic; ketonic; Creamy, fatty, fruity, coconut, peach, Iactonic, ketonic and fruity; A fruity, peachy character with a melon rind undertone; strong, fruity like peach and apricot; Fruity-peach, creamy, fatty, lactonic, powerful; IFF; gamma-Undecalactone; Sweet, fruity, peach-like; Undecalactone Gamma Coeur; Creamy, fruity, peach, coconut, lactonic | coconut creamy waxy sweet buttery oily; Givaudan Corporation; sweet; creamy; coconut; fatty; oily; buttery; Sweet, creamy, coconut, fatty with oily buttery nuances; Odor is creamy and coconut-like; creamy, appetizing, resembling coconut and apricot, extremely tenacious; cocoa, fruity; coconut, creamy, lactonic, coumarin; IFF; gamma-Nonalactone; Coconut-like, sweet, fatty, fruity | fruity", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "fruity peach creamy fatty lactonic apricot ketonic coconut Luebke, William"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1000822", "text": "Creamy, fatty, fruity, coconut, peach, Iactonic, ketonic and fruity"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1000821", "text": "fruity peach creamy fatty lactonic apricot ketonic coconut"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1000822.html", "text": "fruity peach creamy fatty lactonic apricot ketonic coconut; creamy; fatty; fruity; coconut; peach; lactonic; ketonic; Creamy, fatty, fruity, coconut, peach, Iactonic, ketonic and fruity; A fruity, peachy character with a melon rind undertone; strong, fruity like peach and apricot; Fruity-peach, creamy, fatty, lactonic, powerful; IFF; gamma-Undecalactone; Sweet, fruity, peach-like; Undecalactone Gamma Coeur; Creamy, fruity, peach, coconut, lactonic"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1000531.html", "text": "coconut creamy waxy sweet buttery oily; Givaudan Corporation; sweet; creamy; coconut; fatty; oily; buttery; Sweet, creamy, coconut, fatty with oily buttery nuances; Odor is creamy and coconut-like; creamy, appetizing, resembling coconut and apricot, extremely tenacious; cocoa, fruity; coconut, creamy, lactonic, coumarin; IFF; gamma-Nonalactone; Coconut-like, sweet, fatty, fruity"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1000821_html.html", "text": "fruity"}], "pimt_version": "v11", "poucher_tier": "base", "profile_id": "v11_cas_104-67-6", "smiles": "CCCCCCCC1CCC(=O)O1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.324839145513947, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.39996719999999997}
{"boiling_point_k": 493.0, "cas": "105-87-3", "descriptor_distribution": {"A": 0.1, "B": 0.1, "F": 0.2, "G": 0.1, "H": 0.2, "R": 0.2, "Y": 0.1}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.5833333333333334, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 14.0, "rotatable_bonds": 5.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": 0.0, "logp": 3.242200000000002, "matched_description_terms_by_class": {"A": ["waxy"], "B": ["cooling"], "F": ["fruity", "pear"], "G": ["green"], "H": ["herbal", "lavender"], "R": ["rose", "rosy"], "Y": ["mushroom"]}, "molecular_weight": 196.29, "name": "GERANYL ACETATE", "natural_synthetic": "unknown", "odor_description": "floral rose lavender green waxy | Floral, rosy, waxy, herbal and green with a slight cooling nuance | floral rose lavender green waxy; floral; rose; waxy; herbal; green; cooling; Floral, rosy, waxy, herbal and green with a slight cooling nuance; A rose, green odor with lavender undertones; Green, fruity, rose. Of unique freshness because of its Neryl Acetate content. Rose, metallic, citronella, pear, mushroom note; Sweet, fruity-floral, rosy, somewhat green and remotely Lavender-like; IFF; Geranyl Acetate Extra; RECOMMENDED USES: Fine fragrance, personal care, fabric care, home care; Moellhausen; GERANYL ACETATE 98%; sweet, lavender, rose; sweet fruity-floral rose lavender Sweet fruity-floral rosy somewhat green; Taytonn ASCC; Geranyl Acetate A; Citronella, Floral, Fruity, Green, Metallic/ Metal, Mushroom; Sweet fruity-floral, rosy with some green undertones | floral", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1030091", "text": "floral rose lavender green waxy"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1030092", "text": "Floral, rosy, waxy, herbal and green with a slight cooling nuance"}, {"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1030092.html", "text": "floral rose lavender green waxy; floral; rose; waxy; herbal; green; cooling; Floral, rosy, waxy, herbal and green with a slight cooling nuance; A rose, green odor with lavender undertones; Green, fruity, rose. Of unique freshness because of its Neryl Acetate content. Rose, metallic, citronella, pear, mushroom note; Sweet, fruity-floral, rosy, somewhat green and remotely Lavender-like; IFF; Geranyl Acetate Extra; RECOMMENDED USES: Fine fragrance, personal care, fabric care, home care; Moellhausen; GERANYL ACETATE 98%; sweet, lavender, rose; sweet fruity-floral rose lavender Sweet fruity-floral rosy somewhat green; Taytonn ASCC; Geranyl Acetate A; Citronella, Floral, Fruity, Green, Metallic/ Metal, Mushroom; Sweet fruity-floral, rosy with some green undertones"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1030091_html.html", "text": "floral"}], "pimt_version": "v11", "poucher_tier": "mid", "profile_id": "v11_cas_105-87-3", "smiles": "CC(=CCCC(=CCOC(=O)C)C)C", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 0.9255628057774432, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 1.0}
{"aliases": [], "boiling_point_k": 413.15, "cas": "105-95-3", "descriptor_distribution": {"H": 0.16666666666666666, "S": 0.16666666666666666, "V": 0.16666666666666666, "W": 0.16666666666666666, "X": 0.3333333333333333}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8666666666666667, "h_acceptors": 4.0, "h_donors": 0.0, "heavy_atoms": 19.0, "rotatable_bonds": 0.0, "tpsa": 52.6}, "log10_vapor_pressure_pa": -2.5228787452803374, "logp": 3.377500000000002, "matched_description_terms_by_class": {"H": ["herbaceous"], "S": ["spicy"], "V": ["vanilla"], "W": ["woody"], "X": ["musk", "musky"]}, "molecular_weight": 270.36, "name": "Ethylene brassylate", "natural_synthetic": "unknown", "odor_description": "powdery sweet floral ambrette musk woody Luebke, William | powdery sweet floral ambrette musk woody | Powdery, sweet, floral and ambrette-like with woody, spicy and vanilla nuances | powdery sweet floral ambrette musk woody; Emery Chemicals; powdery; sweet; floral; ambrette; woody; spicy; vanilla; Powdery, sweet, floral and ambrette-like with woody, spicy and vanilla nuances; Sweet-musky, somewhat oily; Moellhausen; ETHYLENE BRASSYLATE; musky, herbaceous; Musk, powdery, sweet, floral, ambrette-like with woody, spicy and vanilla nuances; Perfumery Laboratory; Ethylene Brassylate; Sweet, mealy with notes of seeds of ambretts and vanilla | musk", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "powdery sweet floral ambrette musk woody Luebke, William"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1002471", "text": "powdery sweet floral ambrette musk woody"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1002472", "text": "Powdery, sweet, floral and ambrette-like with woody, spicy and vanilla nuances"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1002472.html", "text": "powdery sweet floral ambrette musk woody; Emery Chemicals; powdery; sweet; floral; ambrette; woody; spicy; vanilla; Powdery, sweet, floral and ambrette-like with woody, spicy and vanilla nuances; Sweet-musky, somewhat oily; Moellhausen; ETHYLENE BRASSYLATE; musky, herbaceous; Musk, powdery, sweet, floral, ambrette-like with woody, spicy and vanilla nuances; Perfumery Laboratory; Ethylene Brassylate; Sweet, mealy with notes of seeds of ambretts and vanilla"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1002471_html.html", "text": "musk"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_105-95-3", "smiles": "C1CCCCCC(=O)OCCOC(=O)CCCCC1", "source_fields": ["data/aroma_chemicals.jsonl", "data/substitution_eval_set_v11.jsonl"], "substantivity_log10_predicted": 1.7015357858134117, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.003}
{"boiling_point_k": 493.0, "cas": "106-22-9", "descriptor_distribution": {"R": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 11.0, "rotatable_bonds": 5.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": 0.0, "logp": 2.751300000000001, "matched_description_terms_by_class": {"A": ["clean", "fatty", "waxy"], "B": ["menthol", "mentholic"], "C": ["citrus"], "F": ["fruity"], "G": ["green"], "H": ["herbal"], "M": ["muguet"], "R": ["citronellol", "geranium", "rose", "rosy"], "U": ["leather"]}, "molecular_weight": 156.26, "name": "Citronellol", "natural_synthetic": "unknown", "odor_description": "floral leather waxy rose bud citrus | Floral, rosy, sweet, citrus with green fatty terpene nuances | urable amounts of Geraniol and variable Fresh rosy odor, variable according to amounts of Dimethyl octanol (uP to 15%) | floral rose waxy geranium oil powdery; Takasago International Corp; Fresh, sweet-rosy; Pell Wall Perfumes; L-Citronellol; Floral-rose and geranium, powdery, waxy, clean | fresh sweet clean citrus rose warm herbal; Firmenich; CYCLOMETHYLENE CITRONELLOL for fragrance; Soft floral note which relates closely to the petal character of muguet and rose; CYCLOMETHYLENE CITRONELLOL can give soft floral effects in a very wide range of perfume types. Does not give a definite character of its own but develops and harmonizes the individual notes of almost any perfume | floral leather waxy rose bud citrus; floral; rose; sweet; citrus; green; fatty; terpenic; Floral, rosy, sweet, citrus with green fatty terpene nuances; A fresh, clean, floral (rose); Widely used as a clean, rose note in fine fragrances; Clean, rose like. Has a rich, rosy geranium, citronella character; IFF; Citronellol 700 JAX; Clean, rose-like. Has a rich rosy geranium, citronella character. With deeper red rose character than the Citronellol 750 grade; Citronellol 950; Clean, rose-like. Has a rich, rosy geranium, citronella character; Taytonn ASCC; Citronellol 700; Citronella, Floral, Petal; Citronellol 850; Clean, Floral, Menthol/ Mentholic; Citronellol Coeur; Citronellol Extra; Floral, Fresh, Fruity; SRS Aromatics; CITRONELLOL; Floral, Leather, Waxy, Rose Bud, Citrus, Fatty, Green, Terpene; CITRONELLOL AJ; Pell Wall Perfumes; Citronellol; Floral-rose, fresh, sweet, green, waxy, leather; Arctander describes the racemic product like this: “Colorless liquid. Very slightly soluble in water, soluble in alcohol, miscible with perfume and flavor oils. Soluble in Propylene glycol, but not in Glycerin. Sp.Gr. 0.86. B.P. 225 C; Prodasynth; CITRONELLOL, NATURAL (> 98%); ROSE, SWEET, FLORA | floral", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1007031", "text": "floral leather waxy rose bud citrus"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1007032", "text": "Floral, rosy, sweet, citrus with green fatty terpene nuances"}, {"join_method": "verified-cas-bridge", "source": "arctander", "source_ref": 669, "text": "urable amounts of Geraniol and variable Fresh rosy odor, variable according to amounts of Dimethyl octanol (uP to 15%)"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1057001.html", "text": "floral rose waxy geranium oil powdery; Takasago International Corp; Fresh, sweet-rosy; Pell Wall Perfumes; L-Citronellol; Floral-rose and geranium, powdery, waxy, clean"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1015731.html", "text": "fresh sweet clean citrus rose warm herbal; Firmenich; CYCLOMETHYLENE CITRONELLOL for fragrance; Soft floral note which relates closely to the petal character of muguet and rose; CYCLOMETHYLENE CITRONELLOL can give soft floral effects in a very wide range of perfume types. Does not give a definite character of its own but develops and harmonizes the individual notes of almost any perfume"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1007032.html", "text": "floral leather waxy rose bud citrus; floral; rose; sweet; citrus; green; fatty; terpenic; Floral, rosy, sweet, citrus with green fatty terpene nuances; A fresh, clean, floral (rose); Widely used as a clean, rose note in fine fragrances; Clean, rose like. Has a rich, rosy geranium, citronella character; IFF; Citronellol 700 JAX; Clean, rose-like. Has a rich rosy geranium, citronella character. With deeper red rose character than the Citronellol 750 grade; Citronellol 950; Clean, rose-like. Has a rich, rosy geranium, citronella character; Taytonn ASCC; Citronellol 700; Citronella, Floral, Petal; Citronellol 850; Clean, Floral, Menthol/ Mentholic; Citronellol Coeur; Citronellol Extra; Floral, Fresh, Fruity; SRS Aromatics; CITRONELLOL; Floral, Leather, Waxy, Rose Bud, Citrus, Fatty, Green, Terpene; CITRONELLOL AJ; Pell Wall Perfumes; Citronellol; Floral-rose, fresh, sweet, green, waxy, leather; Arctander describes the racemic product like this: “Colorless liquid. Very slightly soluble in water, soluble in alcohol, miscible with perfume and flavor oils. Soluble in Propylene glycol, but not in Glycerin. Sp.Gr. 0.86. B.P. 225 C; Prodasynth; CITRONELLOL, NATURAL (> 98%); ROSE, SWEET, FLORA"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1007031_html.html", "text": "floral"}], "pimt_version": "v11", "poucher_tier": "mid", "profile_id": "v11_cas_106-22-9", "smiles": "CC(CCC=C(C)C)CCO", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 0.7483857251459054, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 1.0}
{"aliases": ["Geraniol", "Geraniol 10%"], "boiling_point_k": 502.65, "cas": "106-24-1", "descriptor_distribution": {"A": 0.06666666666666667, "B": 0.06666666666666667, "C": 0.13333333333333333, "E": 0.06666666666666667, "F": 0.2, "G": 0.06666666666666667, "H": 0.06666666666666667, "R": 0.13333333333333333, "S": 0.13333333333333333, "W": 0.06666666666666667}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 11.0, "rotatable_bonds": 4.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": 0.44712241773452527, "logp": 2.671400000000001, "matched_description_terms_by_class": {"A": ["waxy"], "B": ["minty"], "C": ["citrus", "lemon"], "E": ["sulfurous"], "F": ["berry", "fruity", "pear"], "G": ["green"], "H": ["herbal"], "R": ["geranium", "rose"], "S": ["spice", "spicy"], "W": ["woody"]}, "molecular_weight": 154.25, "name": "GERANIOL", "natural_synthetic": "unknown", "odor_description": "sweet floral fruity rose waxy citrus Luebke, William | Floral, sweet, rosey, fruity and citronella-like with a citrus nuance | sweet floral fruity rose waxy citrus | sweet floral fruity rose waxy citrus; floral; sweet; rose; fruity; citronella; citrus; Floral, sweet, rosey, fruity and citronella-like with a citrus nuance; very high quality rose/lemon; A widely used rose and geranium note; Mild and sweet, floral Rose-type; IFF; Geraniol 980 Pure; Rose note. Economical grade for soaps, detergents, air fresheners, etc. Rose, metallic, citronella, pear note; Geraniol 7030; RECOMMENDED USES: Fine fragrance, personal care, fabric care, home care; Geraniol 600; Taytonn ASCC; Geraniol 5020; Citronella, Floral, Fruity, Green, Metallic/ Metal; Amber/ Ambery, Citronella, Floral, Fruity, Green, Metallic/ Metal; Geraniol 980; Geraniol Coeur | spice floral carnation herbal green woody; Spicy, green, floral in the carnation family. Long lasting and a good blender; Taytonn ASCC; isoCyclogeraniol; Floral, Green, Spicy, Woody; Indukern F&F; ISOCYCLOGERANIOL; SPICY, FLORAL, CARNATION | green sulfurous fruity berry rhubarb citrus minty catty; green; fruity; berry; minty; sulfurous; catty; Green, fruity berry with minty sulfur catty nuances | floral", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "sweet floral fruity rose waxy citrus Luebke, William"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1006992", "text": "Floral, sweet, rosey, fruity and citronella-like with a citrus nuance"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1006991", "text": "sweet floral fruity rose waxy citrus"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1006992.html", "text": "sweet floral fruity rose waxy citrus; floral; sweet; rose; fruity; citronella; citrus; Floral, sweet, rosey, fruity and citronella-like with a citrus nuance; very high quality rose/lemon; A widely used rose and geranium note; Mild and sweet, floral Rose-type; IFF; Geraniol 980 Pure; Rose note. Economical grade for soaps, detergents, air fresheners, etc. Rose, metallic, citronella, pear note; Geraniol 7030; RECOMMENDED USES: Fine fragrance, personal care, fabric care, home care; Geraniol 600; Taytonn ASCC; Geraniol 5020; Citronella, Floral, Fruity, Green, Metallic/ Metal; Amber/ Ambery, Citronella, Floral, Fruity, Green, Metallic/ Metal; Geraniol 980; Geraniol Coeur"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1006901.html", "text": "spice floral carnation herbal green woody; Spicy, green, floral in the carnation family. Long lasting and a good blender; Taytonn ASCC; isoCyclogeraniol; Floral, Green, Spicy, Woody; Indukern F&F; ISOCYCLOGERANIOL; SPICY, FLORAL, CARNATION"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1005721.html", "text": "green sulfurous fruity berry rhubarb citrus minty catty; green; fruity; berry; minty; sulfurous; catty; Green, fruity berry with minty sulfur catty nuances"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1006991_html.html", "text": "floral"}], "pimt_version": "v11", "poucher_tier": "mid", "profile_id": "v11_cas_106-24-1", "smiles": "CC(=CCCC(=CCO)C)C", "source_fields": ["data/aroma_chemicals.jsonl", "data/substitution_eval_set_v11.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 0.8714117512565434, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 2.7997704}
{"aliases": ["Nerol"], "boiling_point_k": 502.65, "cas": "106-25-2", "descriptor_distribution": {"A": 0.058823529411764705, "C": 0.23529411764705882, "F": 0.11764705882352941, "G": 0.058823529411764705, "H": 0.11764705882352941, "J": 0.11764705882352941, "P": 0.058823529411764705, "R": 0.17647058823529413, "S": 0.058823529411764705}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 11.0, "rotatable_bonds": 4.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": 0.44712241773452527, "logp": 2.671400000000001, "matched_description_terms_by_class": {"A": ["waxy"], "C": ["citrus", "lemon", "lime", "orange"], "F": ["fruity", "pear"], "G": ["green"], "H": ["herbal", "lavender"], "J": ["jasmin", "jasmine"], "P": ["honey"], "R": ["geranium", "rose", "rosy"], "S": ["spicy"]}, "molecular_weight": 154.25, "name": "nerol", "natural_synthetic": "unknown", "odor_description": "sweet floral fruity rose waxy citrus Luebke, William | Fresh, citrus, floral, green, sweet, lemon/lime and waxy with a spicy depth | sweet natural neroli citrus magnolia | naphtha floral orange blossom powdery grape; Harrmann & Reimer Corporation; powdery; floral; naphthyl; citrus; Powdery, floral, naphthyl and citrus | sweet floral orangeblossom citrus petitgrain mandarin herbal; floral; citrus; fresh; jasmin; lavender; Floral, citrus, fresh and refreshing with jasmine and lavender nuances | floral; orangeflower; citrus; petitgrain; mandarin; herbal; sweet floral orangeflower citrus petitgrain mandarin herbal; Charabot; Neroli 75 floraline; Floral and honey, marshmallow; Very interesting for a fine fragrance and functional perfumery use; Pell Wall Perfumes; Neroli, Synthetic; Floral-orange flower, fresh, sweet; In addition you might want to consider the the following materials as options to replace or supplement neroli in fragrance composition; Orange Flower Blend; characteristic | sweet natural neroli citrus magnolia; fresh; citrus; floral; green; sweet; lemon; lime; waxy; spicy; Fresh, citrus, floral, green, sweet, lemon/lime and waxy with a spicy depth; fresh, sweet 'natural' lemon; Sweet, fresh citrus-rose, geranium, citral, verbena, ozone, pear note; IFF; Nerol 900; Takasago; Nerol Extra Biobased 100%; Sweet rosy, refreshing and \"wet\" seashore; Alfrebro; NEROL 70/30 NATURAL; Fresh, Rose, Sweet; Moellhausen; NEROL 98%; sweet, floreal, rose; resh sweet natural neroli citrus magnolia citrus floral rose natural Sweet rosy refreshing and wet seashore; Blends-well-with - +Ivy Absolute +Cananga +Cardamom +Coriander +Ginger; NEROL 50/50 NATURAL; Floral Fruity Spicy; NEROL 60/40 NATURAL; Fresh Rose Sweet; Pell Wall Perfumes; Nerol; Sweet, floral-rose and neroli, refreshing, wet, seashore | floral", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "sweet floral fruity rose waxy citrus Luebke, William"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1008952", "text": "Fresh, citrus, floral, green, sweet, lemon/lime and waxy with a spicy depth"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1008951", "text": "sweet natural neroli citrus magnolia"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1001632.html", "text": "naphtha floral orange blossom powdery grape; Harrmann & Reimer Corporation; powdery; floral; naphthyl; citrus; Powdery, floral, naphthyl and citrus"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/es1024911.html", "text": "sweet floral orangeblossom citrus petitgrain mandarin herbal; floral; citrus; fresh; jasmin; lavender; Floral, citrus, fresh and refreshing with jasmine and lavender nuances"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/es1059201.html", "text": "floral; orangeflower; citrus; petitgrain; mandarin; herbal; sweet floral orangeflower citrus petitgrain mandarin herbal; Charabot; Neroli 75 floraline; Floral and honey, marshmallow; Very interesting for a fine fragrance and functional perfumery use; Pell Wall Perfumes; Neroli, Synthetic; Floral-orange flower, fresh, sweet; In addition you might want to consider the the following materials as options to replace or supplement neroli in fragrance composition; Orange Flower Blend; characteristic"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1008952.html", "text": "sweet natural neroli citrus magnolia; fresh; citrus; floral; green; sweet; lemon; lime; waxy; spicy; Fresh, citrus, floral, green, sweet, lemon/lime and waxy with a spicy depth; fresh, sweet 'natural' lemon; Sweet, fresh citrus-rose, geranium, citral, verbena, ozone, pear note; IFF; Nerol 900; Takasago; Nerol Extra Biobased 100%; Sweet rosy, refreshing and \"wet\" seashore; Alfrebro; NEROL 70/30 NATURAL; Fresh, Rose, Sweet; Moellhausen; NEROL 98%; sweet, floreal, rose; resh sweet natural neroli citrus magnolia citrus floral rose natural Sweet rosy refreshing and wet seashore; Blends-well-with - +Ivy Absolute +Cananga +Cardamom +Coriander +Ginger; NEROL 50/50 NATURAL; Floral Fruity Spicy; NEROL 60/40 NATURAL; Fresh Rose Sweet; Pell Wall Perfumes; Nerol; Sweet, floral-rose and neroli, refreshing, wet, seashore"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1008951_html.html", "text": "floral"}], "pimt_version": "v11", "poucher_tier": "mid", "profile_id": "v11_cas_106-25-2", "smiles": "CC(=CCCC(=CCO)C)C", "source_fields": ["data/aroma_chemicals.jsonl", "data/substitution_eval_set_v11.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 0.8714117512565434, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 2.7997704}
{"aliases": ["Neral"], "boiling_point_k": null, "cas": "106-26-3", "descriptor_distribution": {"C": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.5, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 11.0, "rotatable_bonds": 4.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 2.878000000000001, "matched_description_terms_by_class": {"C": ["citrus", "lemon"]}, "molecular_weight": 152.237, "name": "Neral", "natural_synthetic": "unknown", "odor_description": "citrus lemon | sweet citral lemon peel | Floral-citrusy, delicate odor, very different from that of Citral | citrus", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1041341", "text": "citrus lemon"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1331191", "text": "sweet citral lemon peel"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 649, "text": "Floral-citrusy, delicate odor, very different from that of Citral"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1331191_html.html", "text": "citrus"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_106-26-3", "smiles": "CC(C)=CCC/C(C)=C/C=O", "source_fields": ["data/aroma_chemicals.jsonl", "data/substitution_eval_set_v11.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.380395177251663, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"aliases": ["Fumaric acid"], "boiling_point_k": null, "cas": "110-17-8", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.0, "h_acceptors": 2.0, "h_donors": 2.0, "heavy_atoms": 8.0, "rotatable_bonds": 2.0, "tpsa": 74.6}, "log10_vapor_pressure_pa": null, "logp": -0.28819999999999985, "matched_description_terms_by_class": {}, "molecular_weight": 116.07, "name": "fumaric acid", "natural_synthetic": "unknown", "odor_description": "odorless", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1024321", "text": "odorless"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_110-17-8", "smiles": "C(=CC(=O)O)C(=O)O", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.5261591703719437, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"aliases": ["Sorbic acid"], "boiling_point_k": null, "cas": "110-44-1", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.16666666666666666, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 8.0, "rotatable_bonds": 2.0, "tpsa": 37.3}, "log10_vapor_pressure_pa": null, "logp": 1.2033, "matched_description_terms_by_class": {}, "molecular_weight": 112.12799999999999, "name": "Sorbic acid", "natural_synthetic": "unknown", "odor_description": "Pure Sorbic acid is practically odorless, but I commercial grade material may have a slight, peculiar odor, varying according to the method of synthesis used", "odor_descriptions": [{"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 2858, "text": "Pure Sorbic acid is practically odorless, but I commercial grade material may have a slight, peculiar odor, varying according to the method of synthesis used"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_110-44-1", "smiles": "CC=CC=CC(=O)O", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.4554524314418198, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"aliases": ["Habanolide"], "boiling_point_k": null, "cas": "111-79-5", "descriptor_distribution": {"A": 0.2, "E": 0.1, "F": 0.2, "G": 0.1, "I": 0.1, "U": 0.1, "X": 0.1, "Y": 0.1}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.9, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 12.0, "rotatable_bonds": 0.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 2.6640000000000006, "matched_description_terms_by_class": {"A": ["aldehydic", "waxy"], "E": ["vegetable"], "F": ["fruity", "pear"], "G": ["green"], "I": ["violet"], "U": ["animal"], "X": ["musk"], "Y": ["earthy"]}, "molecular_weight": 170.25199999999998, "name": "Habanolide", "natural_synthetic": "unknown", "odor_description": "sweet green waxy violet pear fruity melon vegetable | Sweet, green, waxy, fruity and melon-like | sweet musk waxy dry powdery laundered cloth metallic animal tropical; Firmenich; HABANOLIDE; for fragrance; Extremely elegant musk odour. Very performing musk note typical of macrocyclic musks with a waxy and slightly metallic undertone; is a very powerful musk. It combines the strength and tenacity of the aromatic musks with the pleasantness and elegance of the macrocyclic musks. Excellent in all applications; Pell Wall Perfumes; Habanolide; Musk, sweet, powdery, hot-iron | green | Sweet, green, waxy, fruity and melon-like | powerful green, slightly fruity, vegetable, aldehydic, earthy and floral notes", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1015351", "text": "sweet green waxy violet pear fruity melon vegetable"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1015351", "text": "Sweet, green, waxy, fruity and melon-like"}, {"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1103401.html", "text": "sweet musk waxy dry powdery laundered cloth metallic animal tropical; Firmenich; HABANOLIDE; for fragrance; Extremely elegant musk odour. Very performing musk note typical of macrocyclic musks with a waxy and slightly metallic undertone; is a very powerful musk. It combines the strength and tenacity of the aromatic musks with the pleasantness and elegance of the macrocyclic musks. Excellent in all applications; Pell Wall Perfumes; Habanolide; Musk, sweet, powdery, hot-iron"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1015351_html.html", "text": "green"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1015351_html.html", "text": "Sweet, green, waxy, fruity and melon-like"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1015351_html.html", "text": "powerful green, slightly fruity, vegetable, aldehydic, earthy and floral notes"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_111-79-5", "smiles": "O=C1CCCCCCCCCO1", "source_fields": ["data/aroma_chemicals.jsonl", "data/substitution_eval_set_v11.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.405823640670763, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "1132639-46-3", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 5.0, "h_donors": 4.0, "heavy_atoms": 10.0, "rotatable_bonds": 0.0, "tpsa": 90.15}, "log10_vapor_pressure_pa": null, "logp": -2.5823, "matched_description_terms_by_class": {}, "molecular_weight": 150.13, "name": "Pentopyranose", "natural_synthetic": "unknown", "odor_description": "odorless", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1242081", "text": "odorless"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_1132639-46-3", "smiles": "OC1COC(O)C(O)C1O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5946947159325229, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": 477.0, "cas": "115-71-9", "descriptor_distribution": {"W": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8666666666666667, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 16.0, "rotatable_bonds": 4.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": 0.17609125905568124, "logp": 3.3874000000000026, "matched_description_terms_by_class": {"W": ["sandalwood", "woody"]}, "molecular_weight": 220.35, "name": "ALPHA-SANTALOL", "natural_synthetic": "unknown", "odor_description": "woody sandalwood | Santalol. Sweet and very rich, warm-woody, tenacious I odor. Santalol is generally considered to be a e J ,/ /#-\\cH OH refined edition of the Sandalwood oil odor. alpha-Santalol is considered Cl~H~O = 220.36 the desirable odor ty~ of the two, although the two isomers (alpha- and beta-) are rarely Almost colorless, viscous liquid | woody", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1343671", "text": "woody sandalwood"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 2819, "text": "Santalol. Sweet and very rich, warm-woody, tenacious I odor. Santalol is generally considered to be a e J ,/ /#-\\cH OH refined edition of the Sandalwood oil odor. alpha-Santalol is considered Cl~H~O = 220.36 the desirable odor ty~ of the two, although the two isomers (alpha- and beta-) are rarely Almost colorless, viscous liquid"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1343671_html.html", "text": "woody"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_115-71-9", "smiles": "CC(=CCCC1(C2CC3C1(C3C2)C)C)CO", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 0.9557418717593537, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 1.5}
{"boiling_point_k": 529.65, "cas": "115-95-7", "descriptor_distribution": {"A": 0.06666666666666667, "C": 0.2, "F": 0.2, "G": 0.06666666666666667, "H": 0.13333333333333333, "L": 0.13333333333333333, "R": 0.06666666666666667, "S": 0.06666666666666667, "W": 0.06666666666666667}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.5833333333333334, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 14.0, "rotatable_bonds": 5.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": 0.3009943820562872, "logp": 3.2406000000000024, "matched_description_terms_by_class": {"A": ["clean"], "C": ["bergamot", "citrus", "lime"], "F": ["fruit", "fruity", "pear"], "G": ["green"], "H": ["herbal", "lavender"], "L": ["fresh floral", "linalool"], "R": ["rose"], "S": ["spicy"], "W": ["woody"]}, "molecular_weight": 196.29, "name": "LINALYL ACETATE", "natural_synthetic": "unknown", "odor_description": "citrus bergamot lavender floral woody nutmeg Luebke, William | sweet green citrus bergamot lavender woody | Sweet, green, floral and spicy with a clean, woody, terpy and citrus nuance | Sweet, floral-fruity odor recalling Bergamot and Pear. Synthetic Linalylacetate displays an overall “cleaner”, ]ess complex odor than the Acetates produced from natural Linalool (from Bois de Rose oil, Ho oil, etc.) | fresh woody bergamot citrus floral; Givaudan Corporation | sweet green citrus bergamot lavender woody; sweet; green; floral; spicy; clean; woody; terpenic; citrus; Sweet, green, floral and spicy with a clean, woody, terpy and citrus nuance; floral; fruity; pear; sweet; Moellhausen; LINALYL ACETATE 96% SP; fresh, floreal, bergamot, petitgrain, lime; citrus bergamot-lavender woody fresh floral woody bergamot petitgrain lavender cologne; Blends-well-with - +2-methyl-4-phenyl-2-butyl Isobutyrate +Decahydro-beta-naphthyl Acetate +Orangeflower Absolute +Dihydroterpinyl Acetate +Abies Alba Mill Citrus-notes | floral bergamot fruity tropical rose; Givaudan Corporation; Givaudan; Ethyl Linalyl Acetate; Fresh, Bergamot, Fruity, Pear like; Ethyl Linalyl Acetate is softer, more floral, more bergamot and less lavender than Linalyl Acetate. It has an elegant, refreshing effect in floral bouquets; Moellhausen; ETHYL LINALYL ACETATE; fresh, floral, citrusy connotations, bergamot- and lavender notes; FRESH, FLORAL, FRUITY, BERGAMOT; Perfumery Laboratory; ETHYL LINALYL ACETATE Givaudan (ETHYL LINALYL ACETATE Givaudan); Floral (lavender), bergamot, fruit (pear) with a touch of tropical fruit | herbal", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "citrus bergamot lavender floral woody nutmeg Luebke, William"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1007891", "text": "sweet green citrus bergamot lavender woody"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1007892", "text": "Sweet, green, floral and spicy with a clean, woody, terpy and citrus nuance"}, {"join_method": "verified-cas-bridge", "source": "arctander", "source_ref": 1806, "text": "Sweet, floral-fruity odor recalling Bergamot and Pear. Synthetic Linalylacetate displays an overall “cleaner”, ]ess complex odor than the Acetates produced from natural Linalool (from Bois de Rose oil, Ho oil, etc.)"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1015911.html", "text": "fresh woody bergamot citrus floral; Givaudan Corporation"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1007892.html", "text": "sweet green citrus bergamot lavender woody; sweet; green; floral; spicy; clean; woody; terpenic; citrus; Sweet, green, floral and spicy with a clean, woody, terpy and citrus nuance; floral; fruity; pear; sweet; Moellhausen; LINALYL ACETATE 96% SP; fresh, floreal, bergamot, petitgrain, lime; citrus bergamot-lavender woody fresh floral woody bergamot petitgrain lavender cologne; Blends-well-with - +2-methyl-4-phenyl-2-butyl Isobutyrate +Decahydro-beta-naphthyl Acetate +Orangeflower Absolute +Dihydroterpinyl Acetate +Abies Alba Mill Citrus-notes"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1022781.html", "text": "floral bergamot fruity tropical rose; Givaudan Corporation; Givaudan; Ethyl Linalyl Acetate; Fresh, Bergamot, Fruity, Pear like; Ethyl Linalyl Acetate is softer, more floral, more bergamot and less lavender than Linalyl Acetate. It has an elegant, refreshing effect in floral bouquets; Moellhausen; ETHYL LINALYL ACETATE; fresh, floral, citrusy connotations, bergamot- and lavender notes; FRESH, FLORAL, FRUITY, BERGAMOT; Perfumery Laboratory; ETHYL LINALYL ACETATE Givaudan (ETHYL LINALYL ACETATE Givaudan); Floral (lavender), bergamot, fruit (pear) with a touch of tropical fruit"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1007891_html.html", "text": "herbal"}], "pimt_version": "v11", "poucher_tier": "mid", "profile_id": "v11_cas_115-95-7", "smiles": "CC(=CCCC(C)(C=C)OC(=O)C)C", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 0.9787643829238423, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 1.9998359999999997}
{"aliases": ["Vetiveryl acetate"], "boiling_point_k": null, "cas": "117-98-6", "descriptor_distribution": {"D": 0.16666666666666666, "W": 0.5, "Y": 0.3333333333333333}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.9230769230769231, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 15.0, "rotatable_bonds": 1.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 3.0103000000000018, "matched_description_terms_by_class": {"D": ["creamy"], "W": ["vetiver", "vetivert", "woody"], "Y": ["earthy", "mossy"]}, "molecular_weight": 210.317, "name": "Vetiveryl acetate", "natural_synthetic": "unknown", "odor_description": "woody powdery root vetiver sweet dry sandal | woody powdery root vetiver sweet dry sandal; Charabot; Acetyver; Woody, warm; Nice sophisticatedvetiver note. Onlyalcohols are acetylated; Moellhausen; VETIVERYL ACETATE; strongly woody, characteristic vetivert; PerfumersWorld; Vetiveryl Acetate; woody vetivert Sweet-and-dry fresh-woody; Blends-well-with - Vetiver Earthy-mossy-notes; Pell Wall Perfumes; Vetiver acetate – Java; Sweet-woody, creamy, fresh, dry. Exalting and very tenacious | woody | Woody, warm Nice sophisticatedvetiver note. Onlyalcohols are acetylated | strongly woody, characteristic vetivert | woody vetivert Sweet-and-dry fresh-woody Blends-well-with - Vetiver Earthy-mossy-notes", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1051731", "text": "woody powdery root vetiver sweet dry sandal"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1051731.html", "text": "woody powdery root vetiver sweet dry sandal; Charabot; Acetyver; Woody, warm; Nice sophisticatedvetiver note. Onlyalcohols are acetylated; Moellhausen; VETIVERYL ACETATE; strongly woody, characteristic vetivert; PerfumersWorld; Vetiveryl Acetate; woody vetivert Sweet-and-dry fresh-woody; Blends-well-with - Vetiver Earthy-mossy-notes; Pell Wall Perfumes; Vetiver acetate – Java; Sweet-woody, creamy, fresh, dry. Exalting and very tenacious"}, {"join_method": "page-title-unique-exact-normalized-name", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1051731_html.html", "text": "woody"}, {"join_method": "page-title-unique-exact-normalized-name-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1051731_html.html", "text": "Woody, warm Nice sophisticatedvetiver note. Onlyalcohols are acetylated"}, {"join_method": "page-title-unique-exact-normalized-name-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1051731_html.html", "text": "strongly woody, characteristic vetivert"}, {"join_method": "page-title-unique-exact-normalized-name-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1051731_html.html", "text": "woody vetivert Sweet-and-dry fresh-woody Blends-well-with - Vetiver Earthy-mossy-notes"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_117-98-6", "smiles": "CC(=O)OC1CC2CCC(C)C(C)C2C1", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.5860939931912441, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"aliases": ["Benzyl salicylate"], "boiling_point_k": 481.15, "cas": "118-58-1", "descriptor_distribution": {"A": 0.1111111111111111, "H": 0.1111111111111111, "N": 0.3333333333333333, "P": 0.1111111111111111, "Q": 0.2222222222222222, "S": 0.1111111111111111}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.07142857142857142, "h_acceptors": 3.0, "h_donors": 1.0, "heavy_atoms": 17.0, "rotatable_bonds": 3.0, "tpsa": 46.53}, "log10_vapor_pressure_pa": -1.64464795562112, "logp": 2.7492000000000014, "matched_description_terms_by_class": {"A": ["clean"], "H": ["herbal"], "N": ["narcissus", "narcotic", "ylang"], "P": ["phenolic"], "Q": ["balsam", "balsamic"], "S": ["spicy"]}, "molecular_weight": 228.24, "name": "BENZYL SALICYLATE", "natural_synthetic": "unknown", "odor_description": "balsam clean herbal oily sweet Luebke, William | balsam clean herbal oily sweet | balsam clean herbal oily sweet; Floral, Balsamic, Sweet; Symrise; Benzyl salicylate; weak, but very good fixative, sweet-floral, spicy, balsamic, slightly phenolic, azalea, gillyflower, ylang ylang, narcissus; sweet, balsamic, slightly curative; fresh sweet balsam clean herbal oily sweet soft-narcotic frangipanni balsamic aromatic; BLENDS WITH - +Boronia Absolute +Benzyl Acetate +Cedryl Methyl Ether +Dextro-limonene Used To Make Limonene Stronger. +Ambrene Balsams; Pell Wall Perfumes; Benzyl Salicylate; Sweet-floral, spicy, balsamic, slightly phenolic, typical salicylate | balsamic", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "balsam clean herbal oily sweet Luebke, William"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1001791", "text": "balsam clean herbal oily sweet"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1001792.html", "text": "balsam clean herbal oily sweet; Floral, Balsamic, Sweet; Symrise; Benzyl salicylate; weak, but very good fixative, sweet-floral, spicy, balsamic, slightly phenolic, azalea, gillyflower, ylang ylang, narcissus; sweet, balsamic, slightly curative; fresh sweet balsam clean herbal oily sweet soft-narcotic frangipanni balsamic aromatic; BLENDS WITH - +Boronia Absolute +Benzyl Acetate +Cedryl Methyl Ether +Dextro-limonene Used To Make Limonene Stronger. +Ambrene Balsams; Pell Wall Perfumes; Benzyl Salicylate; Sweet-floral, spicy, balsamic, slightly phenolic, typical salicylate"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1001791_html.html", "text": "balsamic"}], "pimt_version": "v11", "poucher_tier": "base", "profile_id": "v11_cas_118-58-1", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 0.8315462608844187, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.022664807999999998}
{"aliases": ["Methyl salicylate", "Methyl salicylate 10%"], "cas": "119-36-8", "descriptor_distribution": {"B": 0.2222222222222222, "C": 0.1111111111111111, "F": 0.1111111111111111, "N": 0.1111111111111111, "P": 0.2222222222222222, "S": 0.1111111111111111, "W": 0.1111111111111111}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.125, "h_acceptors": 3.0, "h_donors": 1.0, "heavy_atoms": 11.0, "rotatable_bonds": 1.0, "tpsa": 46.53}, "log10_vapor_pressure_pa": null, "logp": 1.1787999999999998, "matched_description_terms_by_class": {"B": ["mint", "minty"], "C": ["orange"], "F": ["fruity"], "N": ["tuberose"], "P": ["medicinal", "phenolic"], "S": ["spicy"], "W": ["patchouli"]}, "molecular_weight": 152.14899999999997, "name": "Methyl salicylate", "natural_synthetic": "unknown", "odor_description": "Sweet, salicylate, root beer, wintergreen, aromatic, slightly phenolic and camphoreous | wintergreen mint | Warm, sweet, rooty-fruity odor of moderate to poor tenacity. Pungent-sweet, fruity-rooty odor with burning sensation at high concentration. As a result of the subconscious reaction in people who are regular users of candy, flavored with Methylsalicylate, or dentifrice etc., the comment “minty” is often used for description of the flavor or odor of this ester. The most reliable judges for odor description are those who are not users of the item as a flavor. ln fact, the title material is a typical example of an aroma-chemical with widely different end-use% and, consequently, having widely different descriptions of its odor and flavor attached to it. Since the material was used mainly as an industrial masking odor in Europe (perfuming of gummed paperstrips, labels, glue, etc.), while it was originally (in the shape of natural Wintergreen oil) an American flavor, an American-Indian Tea, a folksmedicine, and later, the most popular chemical flavoring agent for candy and soft drinks through many decades - the ester will obviously have very different odor/flavor descriptions in different countries. S.A.) odor of the Methylester | wintergreen mint; sweet; root beer; wintergreen; aromatic; phenolic; camphoreous; Sweet, salicylate, root beer, wintergreen, aromatic, slightly phenolic and camphoreous; minty; spicy; sweet; Moellhausen; METHYL SALICYLATE; aromatic, sweet, curative, phenolic; medicinal wintergreen warm-spicy sweet fruity grape rooty-fruity; Blends-well-with - +Pennyroyal +Orange Oil +Patchouli Gums; Pell Wall Perfumes; Methyl Salicylate; Warm, sweet, rooty-fruity medicinal, salicylate, wintergreen, tuberose", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1008471", "text": "Sweet, salicylate, root beer, wintergreen, aromatic, slightly phenolic and camphoreous"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1008471", "text": "wintergreen mint"}, {"join_method": "verified-cas-bridge", "source": "arctander", "source_ref": 2241, "text": "Warm, sweet, rooty-fruity odor of moderate to poor tenacity. Pungent-sweet, fruity-rooty odor with burning sensation at high concentration. As a result of the subconscious reaction in people who are regular users of candy, flavored with Methylsalicylate, or dentifrice etc., the comment “minty” is often used for description of the flavor or odor of this ester. The most reliable judges for odor description are those who are not users of the item as a flavor. ln fact, the title material is a typical example of an aroma-chemical with widely different end-use% and, consequently, having widely different descriptions of its odor and flavor attached to it. Since the material was used mainly as an industrial masking odor in Europe (perfuming of gummed paperstrips, labels, glue, etc.), while it was originally (in the shape of natural Wintergreen oil) an American flavor, an American-Indian Tea, a folksmedicine, and later, the most popular chemical flavoring agent for candy and soft drinks through many decades - the ester will obviously have very different odor/flavor descriptions in different countries. S.A.) odor of the Methylester"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1008471.html", "text": "wintergreen mint; sweet; root beer; wintergreen; aromatic; phenolic; camphoreous; Sweet, salicylate, root beer, wintergreen, aromatic, slightly phenolic and camphoreous; minty; spicy; sweet; Moellhausen; METHYL SALICYLATE; aromatic, sweet, curative, phenolic; medicinal wintergreen warm-spicy sweet fruity grape rooty-fruity; Blends-well-with - +Pennyroyal +Orange Oil +Patchouli Gums; Pell Wall Perfumes; Methyl Salicylate; Warm, sweet, rooty-fruity medicinal, salicylate, wintergreen, tuberose"}], "pimt_version": "v11", "poucher_tier": "top", "profile_id": "v11_cas_119-36-8", "smiles": "COC(=O)c1ccccc1O", "source_fields": ["src/pino/materials.py"], "substantivity_log10_predicted": 1.360465209256491, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": []}
{"aliases": ["Tetrahydroquinoline"], "boiling_point_k": null, "cas": "119-64-2", "descriptor_distribution": {"P": 0.2857142857142857, "U": 0.5714285714285714, "V": 0.14285714285714285}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.3333333333333333, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 10.0, "rotatable_bonds": 0.0, "tpsa": 12.03}, "log10_vapor_pressure_pa": null, "logp": 2.0446999999999997, "matched_description_terms_by_class": {"P": ["honey", "phenolic"], "U": ["ambergris", "animal", "civet", "leather"], "V": ["caramellic"]}, "molecular_weight": 133.194, "name": "Tetrahydroquinoline", "natural_synthetic": "unknown", "odor_description": "honey civet animal phenolic | It is also. Rather rough or harsh-caramellic-Honeylike, sweet odor with discrete animal character. The material resembles para-MethylquinoIine with respect to odor, but it has not become nearly as well known or popular in perfumery. This quinoline is rarely offered commercially, and it could be because of the mentioned lack of “softness” in its initial odor | animal civet leather ambergris", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1047061", "text": "honey civet animal phenolic"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 2927, "text": "It is also. Rather rough or harsh-caramellic-Honeylike, sweet odor with discrete animal character. The material resembles para-MethylquinoIine with respect to odor, but it has not become nearly as well known or popular in perfumery. This quinoline is rarely offered commercially, and it could be because of the mentioned lack of “softness” in its initial odor"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1010351.html", "text": "animal civet leather ambergris"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_119-64-2", "smiles": "c1ccc2c(c1)CCCN2", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.311580317062328, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": 597.0, "cas": "120-51-4", "descriptor_distribution": {"Q": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.07142857142857142, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 16.0, "rotatable_bonds": 3.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": -1.6989700043360187, "logp": 3.0436000000000014, "matched_description_terms_by_class": {"D": ["cheese"], "E": ["almond"], "F": ["cherry", "fruity", "pineapple", "strawberry"], "H": ["herbaceous", "herbal"], "N": ["narcotic", "ylang"], "Q": ["balsam", "balsamic"]}, "molecular_weight": 212.24, "name": "BENZYL BENZOATE", "natural_synthetic": "unknown", "odor_description": "faint sweet balsam oily herbal | Sweet balsamic floral with fruity nuances | Faint, sweet-balsamic odor, floral undertone. Trace impurities may ruin the odor picture from a perfumery point of view. Largely substituted by Benzyl salicylate when a faint odor is desirable | faint sweet balsam oily herbal; sweet; balsamic; floral; fruity; Sweet balsamic floral with fruity nuances; very mild, balsamic, somewhat reminiscent of ylang ylang; almond; cheese; cherry; floral; pineapple; strawberry; sweet; Moellhausen; BENZYL BENZOATE; aromatic, balsamic, powder; faint sweet balsamic oily herbal very-mild oily-aromatic balsamic narcotic; Taytonn ASCC; Benzyl Benzoate; Almond, Balsamic, Herbal/ Herbaceous, Light, Oily, Sweet; Pell Wall Perfumes; mild, solvent, balsamic; Prodasynth; BENZYL BENZOATE (> 99%); LIGHT, BALSAMIC, ALMONDS-LIKE | balsamic", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1001671", "text": "faint sweet balsam oily herbal"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1001672", "text": "Sweet balsamic floral with fruity nuances"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 292, "text": "Faint, sweet-balsamic odor, floral undertone. Trace impurities may ruin the odor picture from a perfumery point of view. Largely substituted by Benzyl salicylate when a faint odor is desirable"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1001672.html", "text": "faint sweet balsam oily herbal; sweet; balsamic; floral; fruity; Sweet balsamic floral with fruity nuances; very mild, balsamic, somewhat reminiscent of ylang ylang; almond; cheese; cherry; floral; pineapple; strawberry; sweet; Moellhausen; BENZYL BENZOATE; aromatic, balsamic, powder; faint sweet balsamic oily herbal very-mild oily-aromatic balsamic narcotic; Taytonn ASCC; Benzyl Benzoate; Almond, Balsamic, Herbal/ Herbaceous, Light, Oily, Sweet; Pell Wall Perfumes; mild, solvent, balsamic; Prodasynth; BENZYL BENZOATE (> 99%); LIGHT, BALSAMIC, ALMONDS-LIKE"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1001671_html.html", "text": "balsamic"}], "pimt_version": "v11", "poucher_tier": "base", "profile_id": "v11_cas_120-51-4", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.094670480666668, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.02}
{"aliases": [], "cas": "120-72-9", "descriptor_distribution": {"U": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.0, "h_acceptors": 0.0, "h_donors": 1.0, "heavy_atoms": 9.0, "rotatable_bonds": 0.0, "tpsa": 15.79}, "log10_vapor_pressure_pa": null, "logp": 2.1678999999999995, "matched_description_terms_by_class": {"J": ["jasmine"], "N": ["narcotic"], "U": ["animal", "animalic", "faecal", "fecal"], "X": ["musk"]}, "molecular_weight": 117.15099999999997, "name": "Indole", "odor_description": "animal floral moth ball fecal naphthelene | Pungent, floral, slightly naphtha and mothball like with a fecal and animalic musty character | Extremely diffusive and powerful odor, almost tarry-repulsive and choking when concentrated, but in concentrations lower than 0.10. In some cases, a condensation process leads to a new product, a 47* change in color and viscosity, in other cases the odor and color change is so perceptible that it may be undesirable | animal floral moth ball fecal naphthelene; pungent; floral; naphthyl; fecal; animal; musty; Pungent, floral, slightly naphtha and mothball like with a fecal and animalic musty character; Floral on high dilution; Moellhausen; INDOLE; penetrating, animal, faecal; strong moth ball naphthelene erogenic-floral animal narcotic-floral jasmine slightly musk fecal; Blends-well-with - +Phenyl Acetic Acid +Mimosa; Pell Wall Perfumes; Indole; Animalic, floral-heady, faecal, naphthelene / moth-balls | animal | animal floral moth ball fecal naphthelene | Floral on high dilution | penetrating, animal, faecal | strong moth ball naphthelene erogenic-floral animal narcotic-floral jasmine slightly musk fecal Blends-well-with - +Phenyl Acetic Acid +Mimosa", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1006511", "text": "animal floral moth ball fecal naphthelene"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1006511", "text": "Pungent, floral, slightly naphtha and mothball like with a fecal and animalic musty character"}, {"join_method": "verified-cas-bridge", "source": "arctander", "source_ref": 1772, "text": "Extremely diffusive and powerful odor, almost tarry-repulsive and choking when concentrated, but in concentrations lower than 0.10. In some cases, a condensation process leads to a new product, a 47* change in color and viscosity, in other cases the odor and color change is so perceptible that it may be undesirable"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1006511.html", "text": "animal floral moth ball fecal naphthelene; pungent; floral; naphthyl; fecal; animal; musty; Pungent, floral, slightly naphtha and mothball like with a fecal and animalic musty character; Floral on high dilution; Moellhausen; INDOLE; penetrating, animal, faecal; strong moth ball naphthelene erogenic-floral animal narcotic-floral jasmine slightly musk fecal; Blends-well-with - +Phenyl Acetic Acid +Mimosa; Pell Wall Perfumes; Indole; Animalic, floral-heady, faecal, naphthelene / moth-balls"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1006511_html.html", "text": "animal"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1006511_html.html", "text": "animal floral moth ball fecal naphthelene"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1006511_html.html", "text": "Floral on high dilution"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1006511_html.html", "text": "penetrating, animal, faecal"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1006511_html.html", "text": "strong moth ball naphthelene erogenic-floral animal narcotic-floral jasmine slightly musk fecal Blends-well-with - +Phenyl Acetic Acid +Mimosa"}], "pimt_version": "v11", "poucher_tier": "mid", "profile_id": "v11_cas_120-72-9", "smiles": "c1ccc2[nH]ccc2c1", "source_fields": ["data/substitution_eval_set_v11.jsonl", "scripts/pimt_v11_build.py:EXTRA_MATERIALS"], "substantivity_log10_predicted": 1.3482081174249212, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": []}
{"aliases": [], "boiling_point_k": 558.65, "cas": "121-33-5", "descriptor_distribution": {"D": 0.25, "P": 0.25, "V": 0.5}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.125, "h_acceptors": 3.0, "h_donors": 1.0, "heavy_atoms": 11.0, "rotatable_bonds": 2.0, "tpsa": 46.53}, "log10_vapor_pressure_pa": -0.5740668813354128, "logp": 1.2133, "matched_description_terms_by_class": {"D": ["creamy"], "P": ["phenolic"], "V": ["caramel", "vanilla"]}, "molecular_weight": 152.15, "name": "vanillin", "natural_synthetic": "unknown", "odor_description": "at 10.00 % in dipropylene glycol. sweet vanilla creamy chocolate Luebke, William | sweet vanilla creamy chocolate | Sweet, vanilla, vanillin, creamy and phenolic | sweet vanilla creamy chocolate; sweet; vanilla; creamy; phenolic; Sweet, vanilla, vanillin, creamy and phenolic; sweet dry vanilla chocolate; Sweet, Vanilla, Chocolate, Eugenol, Caramel; Moellhausen; VANILLIN; strong, sweet, vanilla; Sweet, rich, powdery, the profile offers a typical and natural bean effect with a subtle caramel note; It boosts the natural vanilla effect in composition; The SFE process preserves all the facets and the natural; profile identity to guarantee a high purity extract; Pell Wall Perfumes; Vanillin; Sweet-vanilla, creamy-chocolate; Firmenich; VANILLIN EX BEAN 95 Kosher for flavor | vanilla | sweet vanilla creamy chocolate", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "at 10.00 % in dipropylene glycol. sweet vanilla creamy chocolate Luebke, William"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1011711", "text": "sweet vanilla creamy chocolate"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1011712", "text": "Sweet, vanilla, vanillin, creamy and phenolic"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1011712.html", "text": "sweet vanilla creamy chocolate; sweet; vanilla; creamy; phenolic; Sweet, vanilla, vanillin, creamy and phenolic; sweet dry vanilla chocolate; Sweet, Vanilla, Chocolate, Eugenol, Caramel; Moellhausen; VANILLIN; strong, sweet, vanilla; Sweet, rich, powdery, the profile offers a typical and natural bean effect with a subtle caramel note; It boosts the natural vanilla effect in composition; The SFE process preserves all the facets and the natural; profile identity to guarantee a high purity extract; Pell Wall Perfumes; Vanillin; Sweet-vanilla, creamy-chocolate; Firmenich; VANILLIN EX BEAN 95 Kosher for flavor"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1011711_html.html", "text": "vanilla"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1011711_html.html", "text": "sweet vanilla creamy chocolate"}], "pimt_version": "v11", "poucher_tier": "base", "profile_id": "v11_cas_121-33-5", "smiles": "COC1=C(C=CC(=C1)C=O)O", "source_fields": ["data/aroma_chemicals.jsonl", "data/substitution_eval_set_v11.jsonl"], "substantivity_log10_predicted": 1.832999555159019, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.26664479999999996}
{"aliases": ["Ethyl vanillin"], "boiling_point_k": null, "cas": "121-34-6", "descriptor_distribution": {"D": 0.3, "F": 0.1, "P": 0.1, "S": 0.1, "V": 0.4}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.2222222222222222, "h_acceptors": 3.0, "h_donors": 1.0, "heavy_atoms": 12.0, "rotatable_bonds": 3.0, "tpsa": 46.53}, "log10_vapor_pressure_pa": null, "logp": 1.6034, "matched_description_terms_by_class": {"D": ["creamy", "dairy", "milky"], "F": ["berry"], "P": ["phenolic"], "S": ["clove"], "V": ["caramel", "coumarin", "heliotropin", "vanilla"]}, "molecular_weight": 166.176, "name": "Ethyl vanillin", "natural_synthetic": "unknown", "odor_description": "dairy milky custard creamy powdery vanilla bean | sweet creamy vanilla caramel | Sweet creamy, phenolic, brown and powdery with vanilla beany nuances | Sweet, creamy, vanilla, with a root berry salicylate-like nuance | sweet creamy vanilla caramel; sweet; creamy; vanilla; root beer; Sweet, creamy, vanilla, with a root berry salicylate-like nuance; sweet, vanilla; sweet vanilla intensely sweet vanilla; Blends-well-with - +Clove Bud +Heliotropin +Sandalore +Coumarin | creamy | Sweet creamy, phenolic, brown and powdery with vanilla beany nuances", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1051611", "text": "dairy milky custard creamy powdery vanilla bean"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1002651", "text": "sweet creamy vanilla caramel"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1051611", "text": "Sweet creamy, phenolic, brown and powdery with vanilla beany nuances"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1002652", "text": "Sweet, creamy, vanilla, with a root berry salicylate-like nuance"}, {"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1002652.html", "text": "sweet creamy vanilla caramel; sweet; creamy; vanilla; root beer; Sweet, creamy, vanilla, with a root berry salicylate-like nuance; sweet, vanilla; sweet vanilla intensely sweet vanilla; Blends-well-with - +Clove Bud +Heliotropin +Sandalore +Coumarin"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1051611_html.html", "text": "creamy"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1051611_html.html", "text": "Sweet creamy, phenolic, brown and powdery with vanilla beany nuances"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_121-34-6", "smiles": "CCOc1cc(C=O)ccc1O", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.1884283379647027, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"aliases": [], "boiling_point_k": 599.45, "cas": "1222-05-5", "descriptor_distribution": {"X": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6666666666666666, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 19.0, "rotatable_bonds": 0.0, "tpsa": 9.23}, "log10_vapor_pressure_pa": -1.258096535878495, "logp": 4.525200000000004, "matched_description_terms_by_class": {"A": ["clean"], "X": ["galaxolide", "musk"]}, "molecular_weight": 258.4, "name": "Galaxolide", "natural_synthetic": "unknown", "odor_description": "strong diffusive sweet floral musk Odor and/or flavor descriptions from others (if found). IFF Galaxolide ® Undiluted Odor Description: A clean, powerful and versatile iso-chroman musk having exceptional persistence and a superb fragrance quality approaching the tone of macrocyclic musks Cosmetic Information: CosIng: cosmetic data Cosmetic Uses: fragrance perfuming agents Suppliers: Agan Aroma and Fine Chemicals Astromusk Concentrate Odor: Powerful, clean, Persistent Musk Associate Allied Chemicals Galaxolide Neat About Augustus Oils Galaxolide 100% Services Azelis UK GALAXOLIDE UNDILUTED Beijing Lys Chemicals Galaxolide Berjé products/aromatic-chemicals/musk-ny-musk-144type/ Media Creatingperfume.com Galaxolide (IFF) ECSA Chemicals MUSK G PURE ECSA TRADE THE MOST UPDATED FINANCIAL PUBLICATION ON THE WORLD OF CHEMISTRY Ernesto Ventós GALAXOLIDE UNDILUTED IFF Odor: POWERFUL, CLEAN MUSK Ernesto Ventós MUSK G Fine Fragrances Pvt Ltd Galaxolide Pure IFF Galaxolide ® Undiluted Odor: A clean, powerful and versatile iso-chroman musk having exceptional persistence and a superb fragrance quality approaching the tone of macrocyclic musks Indenta Group Galaxolide Indukern F&F GALAXOLIDE PURE Odor: MUSK, SWEET, FLORAL Jiangyin Healthway Galaxolide New functional food ingredients K.L. Koh Enterprise MUSK G PURE Kun Shan P&A Galaxolide Undiluted Lluch Essence ASTROLIDE PURE M&U International Abbalide M&U International Galaxolide PURE M&U International Galaxolide Undiluted Moellhausen MUSK S PURE OQEMA Musk Concentrate PCW France Musc pure Steps to a fragranced product Penta International GALAXOLIDE PURE PerfumersWorld Galaxolide Odor: strong diffusive sweet floral musk powerful clean Use: Blends-well-with - +Decanal Topnote Pusher +Cyclamen Aldehyde +Nonanal Topnote Pusher +Lilial +Benzyl Salicylate Balsams Phoenix Aromas & Essential Oils Musk G Primechem Galaxolide Reincke & Fichtner Hexahydro-4,6,6,7,8,8-hexamethylcyclopenta-gamma-2-benzopyran SRS Aromatics MUSK G (PURE) The John D. Walsh Company Galaxolide NEAT sds The Lermond Company MUSK G NEAT Vigon International Musk G Neat Odor: PERSISTENT, POWERFUL MUSK Zanos Astromusk Concentrate Odor: Powerful, clean, , persistent musk Safety Information: European information : Most important hazard(s): Xi N - Irritant, Dangerous for the environment. R 38 - Irritating to skin. R 50/53 - Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. S 02 - Keep out of the reach of children. S 24 - Avoid contact with skin. S 36 - Wear suitable protective clothing. S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet. Hazards identification Classification of the substance or mixture GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) Acute aquatic toxicity (Category 1), H400 Chronic aquatic toxicity (Category 1), H410 GHS Label elements, including precautionary statements Pictogram Signal word Warning Hazard statement(s) H400 - Very toxic to aquatic life H410 - Very toxic to aquatic life with long lasting effects Precautionary statement(s) P273 - Avoid release to the environment. P391 - Collect spillage. Hazardous to the aquatic environment P501 - Dispose of contents/ container to an approved waste disposal plant. Oral/Parenteral Toxicity: oral-rat LDLo | strong diffusive sweet floral musk | sweet; floral; musk; strong diffusive sweet floral musk; IFF; Galaxolide; 50 BB; A clean, powerful and versatile iso-chroman musk having exceptional persistence and a superb fragrance quality approaching the tone of macrocyclic musks | strong diffusive sweet floral musk; IFF; Galaxolide; Undiluted; A clean, powerful and versatile iso-chroman musk having exceptional persistence and a superb fragrance quality approaching the tone of macrocyclic musks | strong diffusive sweet floral musk; IFF; Galaxolide; 50% IPM; A clean, powerful and versatile iso-chroman musk having exceptional persistence and a superb fragrance quality approaching the tone of macrocyclic musks; Pell Wall Perfumes; Galaxolide 50 (IPM); Musk, sweet, fresh, powdery, clean | strong diffusive sweet floral musk | musk | A clean, powerful and versatile iso-chroman musk having exceptional persistence and a superb fragrance quality approaching the tone of macrocyclic musks RECOMMENDED USES: Fine fragrance, personal care, fabric care, home care", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "strong diffusive sweet floral musk Odor and/or flavor descriptions from others (if found). IFF Galaxolide ® Undiluted Odor Description: A clean, powerful and versatile iso-chroman musk having exceptional persistence and a superb fragrance quality approaching the tone of macrocyclic musks Cosmetic Information: CosIng: cosmetic data Cosmetic Uses: fragrance perfuming agents Suppliers: Agan Aroma and Fine Chemicals Astromusk Concentrate Odor: Powerful, clean, Persistent Musk Associate Allied Chemicals Galaxolide Neat About Augustus Oils Galaxolide 100% Services Azelis UK GALAXOLIDE UNDILUTED Beijing Lys Chemicals Galaxolide Berjé products/aromatic-chemicals/musk-ny-musk-144type/ Media Creatingperfume.com Galaxolide (IFF) ECSA Chemicals MUSK G PURE ECSA TRADE THE MOST UPDATED FINANCIAL PUBLICATION ON THE WORLD OF CHEMISTRY Ernesto Ventós GALAXOLIDE UNDILUTED IFF Odor: POWERFUL, CLEAN MUSK Ernesto Ventós MUSK G Fine Fragrances Pvt Ltd Galaxolide Pure IFF Galaxolide ® Undiluted Odor: A clean, powerful and versatile iso-chroman musk having exceptional persistence and a superb fragrance quality approaching the tone of macrocyclic musks Indenta Group Galaxolide Indukern F&F GALAXOLIDE PURE Odor: MUSK, SWEET, FLORAL Jiangyin Healthway Galaxolide New functional food ingredients K.L. Koh Enterprise MUSK G PURE Kun Shan P&A Galaxolide Undiluted Lluch Essence ASTROLIDE PURE M&U International Abbalide M&U International Galaxolide PURE M&U International Galaxolide Undiluted Moellhausen MUSK S PURE OQEMA Musk Concentrate PCW France Musc pure Steps to a fragranced product Penta International GALAXOLIDE PURE PerfumersWorld Galaxolide Odor: strong diffusive sweet floral musk powerful clean Use: Blends-well-with - +Decanal Topnote Pusher +Cyclamen Aldehyde +Nonanal Topnote Pusher +Lilial +Benzyl Salicylate Balsams Phoenix Aromas & Essential Oils Musk G Primechem Galaxolide Reincke & Fichtner Hexahydro-4,6,6,7,8,8-hexamethylcyclopenta-gamma-2-benzopyran SRS Aromatics MUSK G (PURE) The John D. Walsh Company Galaxolide NEAT sds The Lermond Company MUSK G NEAT Vigon International Musk G Neat Odor: PERSISTENT, POWERFUL MUSK Zanos Astromusk Concentrate Odor: Powerful, clean, , persistent musk Safety Information: European information : Most important hazard(s): Xi N - Irritant, Dangerous for the environment. R 38 - Irritating to skin. R 50/53 - Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. S 02 - Keep out of the reach of children. S 24 - Avoid contact with skin. S 36 - Wear suitable protective clothing. S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet. Hazards identification Classification of the substance or mixture GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) Acute aquatic toxicity (Category 1), H400 Chronic aquatic toxicity (Category 1), H410 GHS Label elements, including precautionary statements Pictogram Signal word Warning Hazard statement(s) H400 - Very toxic to aquatic life H410 - Very toxic to aquatic life with long lasting effects Precautionary statement(s) P273 - Avoid release to the environment. P391 - Collect spillage. Hazardous to the aquatic environment P501 - Dispose of contents/ container to an approved waste disposal plant. Oral/Parenteral Toxicity: oral-rat LDLo"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1007751", "text": "strong diffusive sweet floral musk"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1106811.html", "text": "sweet; floral; musk; strong diffusive sweet floral musk; IFF; Galaxolide; 50 BB; A clean, powerful and versatile iso-chroman musk having exceptional persistence and a superb fragrance quality approaching the tone of macrocyclic musks"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1104661.html", "text": "strong diffusive sweet floral musk; IFF; Galaxolide; Undiluted; A clean, powerful and versatile iso-chroman musk having exceptional persistence and a superb fragrance quality approaching the tone of macrocyclic musks"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1007782.html", "text": "strong diffusive sweet floral musk; IFF; Galaxolide; 50% IPM; A clean, powerful and versatile iso-chroman musk having exceptional persistence and a superb fragrance quality approaching the tone of macrocyclic musks; Pell Wall Perfumes; Galaxolide 50 (IPM); Musk, sweet, fresh, powdery, clean"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1646671.html", "text": "strong diffusive sweet floral musk"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1007751_html.html", "text": "musk"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1007751_html.html", "text": "A clean, powerful and versatile iso-chroman musk having exceptional persistence and a superb fragrance quality approaching the tone of macrocyclic musks RECOMMENDED USES: Fine fragrance, personal care, fabric care, home care"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_1222-05-5", "smiles": "CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C", "source_fields": ["data/aroma_chemicals.jsonl", "data/substitution_eval_set_v11.jsonl"], "substantivity_log10_predicted": 1.7542117099122565, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.05519547359999999}
{"boiling_point_k": null, "cas": "123-08-0", "descriptor_distribution": {"E": 0.2857142857142857, "P": 0.14285714285714285, "Q": 0.2857142857142857, "V": 0.14285714285714285, "W": 0.14285714285714285}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.0, "h_acceptors": 2.0, "h_donors": 1.0, "heavy_atoms": 9.0, "rotatable_bonds": 1.0, "tpsa": 37.3}, "log10_vapor_pressure_pa": null, "logp": 1.2046999999999997, "matched_description_terms_by_class": {"E": ["almond", "nutty"], "P": ["honey"], "Q": ["balsam", "balsamic"], "V": ["vanilla"], "W": ["woody"]}, "molecular_weight": 122.12299999999996, "name": "4-hydroxybenzaldehyde", "natural_synthetic": "unknown", "odor_description": "slightly nutty almond, balsamic vanilla like with slight brown honey nuance. with a faint metallic character | sweet nutty almond balsam woody | woody | SWEET, NUTTY, ALMOND, BALSAM, WOODY", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1040191", "text": "slightly nutty almond, balsamic vanilla like with slight brown honey nuance. with a faint metallic character"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1040191", "text": "sweet nutty almond balsam woody"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1040191_html.html", "text": "woody"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1040191_html.html", "text": "SWEET, NUTTY, ALMOND, BALSAM, WOODY"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_123-08-0", "smiles": "O=Cc1ccc(O)cc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5125072045736117, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"aliases": [], "cas": "123-11-5", "descriptor_distribution": {"B": 0.07142857142857142, "D": 0.07142857142857142, "E": 0.07142857142857142, "F": 0.21428571428571427, "H": 0.07142857142857142, "Q": 0.07142857142857142, "S": 0.14285714285714285, "V": 0.21428571428571427, "W": 0.07142857142857142}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.125, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 10.0, "rotatable_bonds": 2.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 1.5076999999999998, "matched_description_terms_by_class": {"B": ["minty"], "D": ["creamy"], "E": ["almond"], "F": ["berry", "cherry", "fruity"], "H": ["herbaceous"], "Q": ["balsam"], "S": ["cinnamon", "spicy"], "V": ["coumarin", "coumarinic", "vanilla"], "W": ["woody"]}, "molecular_weight": 136.14999999999998, "name": "Anisic aldehyde", "odor_description": "sweet powdery mimosa floral hawthorn balsam | Sweet, powdery, vanilla, anise, woody, coumarin and creamy with a spicy nuance | sweet powdery mimosa floral hawthorn balsam; Givaudan Corporation; sweet; powdery; vanilla; anise; woody; coumarinic; creamy; spicy; Sweet, powdery, vanilla, anise, woody, coumarin and creamy with a spicy nuance; sweet, floral, like hawthorn; almond; anise; berry; cherry; chocolate; cinnamon; creamy; hawthorne; fruity; herbaceous; sweet; vanilla; minty; sweet aromatic, herbaceous-spicy; somewhat anis-like; sweet powdery mimosa floral hawthorn balsam sweet aromatic herbaceous-spicy anis-like hawthorn; BLENDS WITH - +Naphthyl Methyl Ether +Naphthyl Ethyl Ether +Acetanisole +Hydroxycitronellal +Acetophenone Anisaldehyde Gums Methyl Chavicol; Pell Wall Perfumes; Anisaldehyde; Sweet, floral-hawthorn, powdery, vanilla, anise, woody, coumarin | anisic", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1001271", "text": "sweet powdery mimosa floral hawthorn balsam"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1001272", "text": "Sweet, powdery, vanilla, anise, woody, coumarin and creamy with a spicy nuance"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1001272.html", "text": "sweet powdery mimosa floral hawthorn balsam; Givaudan Corporation; sweet; powdery; vanilla; anise; woody; coumarinic; creamy; spicy; Sweet, powdery, vanilla, anise, woody, coumarin and creamy with a spicy nuance; sweet, floral, like hawthorn; almond; anise; berry; cherry; chocolate; cinnamon; creamy; hawthorne; fruity; herbaceous; sweet; vanilla; minty; sweet aromatic, herbaceous-spicy; somewhat anis-like; sweet powdery mimosa floral hawthorn balsam sweet aromatic herbaceous-spicy anis-like hawthorn; BLENDS WITH - +Naphthyl Methyl Ether +Naphthyl Ethyl Ether +Acetanisole +Hydroxycitronellal +Acetophenone Anisaldehyde Gums Methyl Chavicol; Pell Wall Perfumes; Anisaldehyde; Sweet, floral-hawthorn, powdery, vanilla, anise, woody, coumarin"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1001271_html.html", "text": "anisic"}], "pimt_version": "v11", "poucher_tier": "mid", "profile_id": "v11_cas_123-11-5", "smiles": "COc1ccc(C=O)cc1", "source_fields": ["data/substitution_eval_set_v11.jsonl", "scripts/pimt_v11_build.py:EXTRA_MATERIALS"], "substantivity_log10_predicted": 1.4992731402356874, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": []}
{"boiling_point_k": null, "cas": "123-72-8", "descriptor_distribution": {"A": 0.25, "E": 0.25, "F": 0.125, "G": 0.125, "P": 0.125, "W": 0.125}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.75, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 5.0, "rotatable_bonds": 2.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 0.9854, "matched_description_terms_by_class": {"A": ["aldehydic", "fatty"], "E": ["meat", "nutty"], "F": ["fruity"], "G": ["green"], "P": ["phenolic"], "W": ["woody"]}, "molecular_weight": 72.107, "name": "butyraldehyde", "natural_synthetic": "unknown", "odor_description": "pungent cocoa musty green malty bready | Pungent, diffusive, cocoa, choking, musty, green, malty | musty cocoa phenolic coffee nutty malty fermented fatty alcoholic; Sigma-Aldrich; musty; chocolate; nutty; malty; fermented; Musty, chocolate, nutty, furfural and iaovaleraldehyde-like with malty and fermented nuances; An extremely volatile cocoa or coffee-like; Used for lift in woody and cocoa topnote complexes; Aldehydic/ Aldehyde, Cocoa, Fruity, Musty | pungent; cocoa; musty; green; malty; bready; pungent cocoa musty green malty bready; Pungent, diffusive, cocoa, choking, musty, green, malty; Fruity, Ethereal, Meat; Indukern F&F; BUTYRIC ALDEHYDE; ALDEHYDIC, FRUITY, GREEN, CACAO | chocolate | pungent cocoa musty green malty bready | Fruity, Ethereal, Meat | ALDEHYDIC, FRUITY, GREEN, CACAO", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1007681", "text": "pungent cocoa musty green malty bready"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1007681", "text": "Pungent, diffusive, cocoa, choking, musty, green, malty"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1008921.html", "text": "musty cocoa phenolic coffee nutty malty fermented fatty alcoholic; Sigma-Aldrich; musty; chocolate; nutty; malty; fermented; Musty, chocolate, nutty, furfural and iaovaleraldehyde-like with malty and fermented nuances; An extremely volatile cocoa or coffee-like; Used for lift in woody and cocoa topnote complexes; Aldehydic/ Aldehyde, Cocoa, Fruity, Musty"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1007681.html", "text": "pungent; cocoa; musty; green; malty; bready; pungent cocoa musty green malty bready; Pungent, diffusive, cocoa, choking, musty, green, malty; Fruity, Ethereal, Meat; Indukern F&F; BUTYRIC ALDEHYDE; ALDEHYDIC, FRUITY, GREEN, CACAO"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1007681_html.html", "text": "chocolate"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1007681_html.html", "text": "pungent cocoa musty green malty bready"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1007681_html.html", "text": "Fruity, Ethereal, Meat"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1007681_html.html", "text": "ALDEHYDIC, FRUITY, GREEN, CACAO"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_123-72-8", "smiles": "CCCC=O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.7239794958450592, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": 518.0, "cas": "127-41-3", "descriptor_distribution": {"A": 0.1, "F": 0.2, "I": 0.3, "Q": 0.1, "W": 0.3}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6153846153846154, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 14.0, "rotatable_bonds": 2.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": -0.6989700043360187, "logp": 3.5141000000000027, "matched_description_terms_by_class": {"A": ["clean"], "F": ["berry", "fruity"], "I": ["ionone", "orris", "violet"], "Q": ["balsamic"], "W": ["cedar", "wood", "woody"]}, "molecular_weight": 192.3, "name": "ALPHA-IONONE", "natural_synthetic": "unknown", "odor_description": "floral | sweet woody floral violet orris tropical fruity | sweet woody floral violet orris tropical fruity; Givaudan Corporation; sweet floral violet raspberry; Bedoukian Research; alpha-IONONE BRI ≥91.0%, FCC, Kosher; A high purity alpha ionone with a clean, warm violet, woody; A fine quality of alpha ionone. This is the most floral and most violet-like of all the ionones; Warm-woody, balsamic-floral; Alfrebro; alpha-IONONE NATURAL 50% IN ETHANOL; Warm, Violet, Woody, Berry; Moellhausen; alpha-IONONE 70%; floreal, cedar wood, in dilution violet and orris note; woody floral violet flowers violet Warm-woody balsamic-Iloral; BLENDS WITH - Ionone Balsams; Sweet, Woody, Floral, Violet, Fruity; Floral-violet, sweet, warm-woody, balsamic-floral | floral | sweet woody floral violet orris tropical fruity", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1445561", "text": "floral"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1011951", "text": "sweet woody floral violet orris tropical fruity"}, {"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1011952.html", "text": "sweet woody floral violet orris tropical fruity; Givaudan Corporation; sweet floral violet raspberry; Bedoukian Research; alpha-IONONE BRI ≥91.0%, FCC, Kosher; A high purity alpha ionone with a clean, warm violet, woody; A fine quality of alpha ionone. This is the most floral and most violet-like of all the ionones; Warm-woody, balsamic-floral; Alfrebro; alpha-IONONE NATURAL 50% IN ETHANOL; Warm, Violet, Woody, Berry; Moellhausen; alpha-IONONE 70%; floreal, cedar wood, in dilution violet and orris note; woody floral violet flowers violet Warm-woody balsamic-Iloral; BLENDS WITH - Ionone Balsams; Sweet, Woody, Floral, Violet, Fruity; Floral-violet, sweet, warm-woody, balsamic-floral"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1011951_html.html", "text": "floral"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1011951_html.html", "text": "sweet woody floral violet orris tropical fruity"}], "pimt_version": "v11", "poucher_tier": "mid", "profile_id": "v11_cas_127-41-3", "smiles": "CC1=CCCC(C1C=CC(=O)C)(C)C", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.521817582366039, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.2}
{"aliases": ["Methyl Ionone Gamma"], "boiling_point_k": null, "cas": "127-42-4", "descriptor_distribution": {"F": 0.2, "I": 0.6, "W": 0.2}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6153846153846154, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 14.0, "rotatable_bonds": 2.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 3.5141000000000027, "matched_description_terms_by_class": {"F": ["fruity"], "I": ["ionone", "orris", "violet"], "W": ["woody"]}, "molecular_weight": 192.30199999999994, "name": "Methyl ionone gamma", "natural_synthetic": "unknown", "odor_description": "floral violet orris powdery woody | floral woody orris violet | sweet floral fruity powdery violet orris woody | Sweet, powdery, woody, fruity, floral, ionone-like with tea nuances | powdery | sweet floral fruity powdery violet orris woody | Sweet, powdery, woody, fruity, floral, ionone-like with tea nuances", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1596191", "text": "floral violet orris powdery woody"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1596201", "text": "floral woody orris violet"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1011971", "text": "sweet floral fruity powdery violet orris woody"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1011971", "text": "Sweet, powdery, woody, fruity, floral, ionone-like with tea nuances"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1011971_html.html", "text": "powdery"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1011971_html.html", "text": "sweet floral fruity powdery violet orris woody"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1011971_html.html", "text": "Sweet, powdery, woody, fruity, floral, ionone-like with tea nuances"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_127-42-4", "smiles": "CC(=O)/C=C/C1C(C)=CCCC1(C)C", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.7091337126721269, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": 349.15, "cas": "127-51-5", "descriptor_distribution": {"A": 0.1111111111111111, "F": 0.2222222222222222, "I": 0.3333333333333333, "U": 0.1111111111111111, "W": 0.2222222222222222}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6428571428571429, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 15.0, "rotatable_bonds": 2.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": -0.09694562661575039, "logp": 3.904200000000003, "matched_description_terms_by_class": {"A": ["clean"], "F": ["fruit", "fruity"], "I": ["ionone", "orris", "violet"], "U": ["leather"], "W": ["vetiver", "woody"]}, "molecular_weight": 206.32, "name": "3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one", "natural_synthetic": "unknown", "odor_description": "at 10.00 % in dipropylene glycol. violet sweet orris powdery floral woody Luebke, William | floral fruity powdery violet woody tea | orris woody floral dried fruit violet jammy powdery tea | violet sweet orris powdery floral woody | woody orris violet floral | woody violet floral | floral fruity powdery violet woody tea; Givaudan Corporation; clean, violet, orris; violet sweet orris powdery floral floral woody violet; Blends-well-with - +Hydroxycitronellal +Woody Notes +Leather +Copaiba +N-methyl Ionone Ionone Vetiver | woody orris violet floral; Union Camp Corporation; floreal, woody, in dilution of violet | floral | violet sweet orris powdery floral woody", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "at 10.00 % in dipropylene glycol. violet sweet orris powdery floral woody Luebke, William"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1594731", "text": "floral fruity powdery violet woody tea"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1594721", "text": "orris woody floral dried fruit violet jammy powdery tea"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1023011", "text": "violet sweet orris powdery floral woody"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1594711", "text": "woody orris violet floral"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1594701", "text": "woody violet floral"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1594731.html", "text": "floral fruity powdery violet woody tea; Givaudan Corporation; clean, violet, orris; violet sweet orris powdery floral floral woody violet; Blends-well-with - +Hydroxycitronellal +Woody Notes +Leather +Copaiba +N-methyl Ionone Ionone Vetiver"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1594711.html", "text": "woody orris violet floral; Union Camp Corporation; floreal, woody, in dilution of violet"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1023011_html.html", "text": "floral"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1023011_html.html", "text": "violet sweet orris powdery floral woody"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_127-51-5", "smiles": "CC1=CCCC(C1C=C(C)C(=O)C)(C)C", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4174858010807574, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.7999343999999999}
{"aliases": ["beta-Pinene"], "cas": "127-91-3", "descriptor_distribution": {"Q": 0.5, "W": 0.5}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8, "h_acceptors": 0.0, "h_donors": 0.0, "heavy_atoms": 10.0, "rotatable_bonds": 0.0, "tpsa": 0.0}, "log10_vapor_pressure_pa": null, "logp": 2.9987000000000013, "matched_description_terms_by_class": {"A": ["clean"], "B": ["camphoraceous", "cooling", "minty"], "G": ["green"], "H": ["herbal"], "K": ["pine"], "Q": ["resinous"], "S": ["spicy"], "W": ["wood", "woody"]}, "molecular_weight": 136.238, "name": "beta-Pinene", "natural_synthetic": "unknown", "odor_description": "Cooling, woody, piney and turpentine-like with a fresh minty, eucalyptus and camphoraceous note with a spicy peppery and nutmeg nuance | dry woody resinous pine hay green eucalyptus camphoreous | Dry-woody, resinous-piney odor of poor tenacity | dry woody resinous pine hay green eucalyptus camphoreous; SCM Glidco Organics; cooling; woody; pine; terpenic; fresh; minty; eucalyptus; camphoreous; spicy; peppery; nutmeg; Cooling, woody, piney and turpentine-like with a fresh minty, eucalyptus and camphoraceous note with a spicy peppery and nutmeg nuance; sharp, terpenic, conifers; TERPENIC, CONIFEROUS; Pell Wall Perfumes; Pinene beta; Dry-woody, fresh-pine, resinous; Perfumery Laboratory; Beta pinene natural (beta-PINENE Natural); Dry wood, pine fresh, watery, clean, resinous | herbal | dry woody resinous pine hay green eucalyptus camphoreous | sharp, terpenic, conifers | TERPENIC, CONIFEROUS | Dry-woody, fresh-pine, resinous Cooling, woody, piney and turpentine-like with a fresh minty, eucalyptus and camphoraceous note with a spicy peppery and nutmeg nuance | Dry wood, pine fresh, watery, clean, resinous", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1344431", "text": "Cooling, woody, piney and turpentine-like with a fresh minty, eucalyptus and camphoraceous note with a spicy peppery and nutmeg nuance"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1344431", "text": "dry woody resinous pine hay green eucalyptus camphoreous"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 2620, "text": "Dry-woody, resinous-piney odor of poor tenacity"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1344431.html", "text": "dry woody resinous pine hay green eucalyptus camphoreous; SCM Glidco Organics; cooling; woody; pine; terpenic; fresh; minty; eucalyptus; camphoreous; spicy; peppery; nutmeg; Cooling, woody, piney and turpentine-like with a fresh minty, eucalyptus and camphoraceous note with a spicy peppery and nutmeg nuance; sharp, terpenic, conifers; TERPENIC, CONIFEROUS; Pell Wall Perfumes; Pinene beta; Dry-woody, fresh-pine, resinous; Perfumery Laboratory; Beta pinene natural (beta-PINENE Natural); Dry wood, pine fresh, watery, clean, resinous"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1344431_html.html", "text": "herbal"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1344431_html.html", "text": "dry woody resinous pine hay green eucalyptus camphoreous"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1344431_html.html", "text": "sharp, terpenic, conifers"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1344431_html.html", "text": "TERPENIC, CONIFEROUS"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1344431_html.html", "text": "Dry-woody, fresh-pine, resinous Cooling, woody, piney and turpentine-like with a fresh minty, eucalyptus and camphoraceous note with a spicy peppery and nutmeg nuance"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1344431_html.html", "text": "Dry wood, pine fresh, watery, clean, resinous"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_127-91-3", "smiles": "CC1=CCC2CC1C2(C)C", "source_fields": ["src/pino/materials.py"], "substantivity_log10_predicted": 1.1847633908398794, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": []}
{"aliases": [], "cas": "128-37-0", "descriptor_distribution": {"B": 0.5, "P": 0.5}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 16.0, "rotatable_bonds": 0.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": null, "logp": 4.295620000000004, "matched_description_terms_by_class": {"B": ["camphor"], "P": ["phenolic"]}, "molecular_weight": 220.35599999999997, "name": "BHT", "odor_description": "mild phenolic camphor", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1029651", "text": "mild phenolic camphor"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_128-37-0", "smiles": "CC(C)(C)c1cc(C)c(O)c(C(C)(C)C)c1", "source_fields": ["data/substitution_eval_set_v11.jsonl", "scripts/pimt_v11_build.py:EXTRA_MATERIALS"], "substantivity_log10_predicted": 1.4688541658688503, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": []}
{"boiling_point_k": 523.0, "cas": "1335-46-2", "descriptor_distribution": {"F": 0.25, "I": 0.5, "W": 0.25}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6428571428571429, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 15.0, "rotatable_bonds": 3.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": -1.0, "logp": 3.904200000000003, "matched_description_terms_by_class": {"F": ["fruity"], "I": ["orris", "violet"], "W": ["woody"]}, "molecular_weight": 206.32, "name": "Ionone, methyl-", "natural_synthetic": "unknown", "odor_description": "orris violet powdery woody | floral | orris violet powdery woody | The most floral and rich of all qualities of methylionones with a strong orris, violet character and a slight fruity note", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1006171", "text": "orris violet powdery woody"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1006171_html.html", "text": "floral"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1006171_html.html", "text": "orris violet powdery woody"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1006171_html.html", "text": "The most floral and rich of all qualities of methylionones with a strong orris, violet character and a slight fruity note"}], "pimt_version": "v11", "poucher_tier": "base", "profile_id": "v11_cas_1335-46-2", "smiles": "CCC(=O)C=CC1C(=CCCC1(C)C)C", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.395618626427855, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.1}
{"boiling_point_k": 546.0, "cas": "134-20-3", "descriptor_distribution": {"F": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.125, "h_acceptors": 3.0, "h_donors": 1.0, "heavy_atoms": 11.0, "rotatable_bonds": 1.0, "tpsa": 52.32}, "log10_vapor_pressure_pa": -1.3010299956639813, "logp": 1.0554, "matched_description_terms_by_class": {"C": ["citrus", "orange"], "F": ["berry", "fruity", "strawberry"], "G": ["green"], "L": ["fresh floral"], "M": ["lily of the valley", "muguet"], "N": ["narcissus"]}, "molecular_weight": 151.16, "name": "METHYL ANTHRANILATE", "natural_synthetic": "unknown", "odor_description": "fruity grape orangeflower neroli | Fruity, concord grape, musty with a floral powdery nuance | Musty-fruity and somewhat dry-floral odor reminiscent of Concord grapes, Orangeblossom, and having good tenacity. The odor appearsmuch sweeter in high dilution | very mild fruity powdery strawberry | fresh green orangeflower lily citrus hydroxycitronellal; The Good Scents Company; Bedoukian Research; SCHIFF'S BASE LILIAL-METHYL ANTHRANILATE ≥90.0% (sum of isomers), Kosher; neroli, orange blossom; A very high quality product with subtle floral notes to enhance delicate fragrances; Givaudan; Verdantiol; Linden-Orange Flower; Verdantiol offers an intense floral note to delicate flower type creations, such as neroli, orange blossom, narcissus and frangipani. Excellent fixative value on all supports; Moellhausen; VERDANTIOL; fresh floral, sweet aromatic, citrusy; notes of muguet and neroli; Robertet; Schiff lilial; Floral, orange flower, lily of the valley | fruity; fruity grape orangeflower neroli; grape; musty; floral; powdery; Fruity, concord grape, musty with a floral powdery nuance; sweet; berry | fruity grape orangeflower neroli; fruity; grape; musty; floral; powdery; Fruity, concord grape, musty with a floral powdery nuance; Characteristic concord grape, orange blossom aroma; A versatile material useful for its resemblance to orange flower; Floral, Neroli, Warm, Sweet; floreal, flowers of orange, fruity; grape orangeflower neroli orangeflower sweet fruity tangerine grape-note Musty-fruity; Blends-well-with - +Atractylis +Cangerana +Orangeflower +Petitgrain +Nonanal Dimethyl Acetal Anisaldehyde Citrus-notes Gums; Pell Wall Perfumes; Methyl Anthranilate; Dry, floral-neroli, grapes, Orangeblossom. Tenacious | fruity | Fruity, concord grape, musty with a floral powdery nuance | Characteristic concord grape, orange blossom aroma A versatile material useful for its resemblance to orange flower | floreal, flowers of orange, fruity | grape orangeflower neroli orangeflower sweet fruity tangerine grape-note Musty-fruity Blends-well-with - +Atractylis +Cangerana +Orangeflower +Petitgrain +Nonanal Dimethyl Acetal Anisaldehyde Citrus-notes Gums", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1008211", "text": "fruity grape orangeflower neroli"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1008211", "text": "Fruity, concord grape, musty with a floral powdery nuance"}, {"join_method": "verified-cas-bridge", "source": "arctander", "source_ref": 1910, "text": "Musty-fruity and somewhat dry-floral odor reminiscent of Concord grapes, Orangeblossom, and having good tenacity. The odor appearsmuch sweeter in high dilution"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1015551.html", "text": "very mild fruity powdery strawberry"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1006301.html", "text": "fresh green orangeflower lily citrus hydroxycitronellal; The Good Scents Company; Bedoukian Research; SCHIFF'S BASE LILIAL-METHYL ANTHRANILATE ≥90.0% (sum of isomers), Kosher; neroli, orange blossom; A very high quality product with subtle floral notes to enhance delicate fragrances; Givaudan; Verdantiol; Linden-Orange Flower; Verdantiol offers an intense floral note to delicate flower type creations, such as neroli, orange blossom, narcissus and frangipani. Excellent fixative value on all supports; Moellhausen; VERDANTIOL; fresh floral, sweet aromatic, citrusy; notes of muguet and neroli; Robertet; Schiff lilial; Floral, orange flower, lily of the valley"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1008212.html", "text": "fruity; fruity grape orangeflower neroli; grape; musty; floral; powdery; Fruity, concord grape, musty with a floral powdery nuance; sweet; berry"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1008211.html", "text": "fruity grape orangeflower neroli; fruity; grape; musty; floral; powdery; Fruity, concord grape, musty with a floral powdery nuance; Characteristic concord grape, orange blossom aroma; A versatile material useful for its resemblance to orange flower; Floral, Neroli, Warm, Sweet; floreal, flowers of orange, fruity; grape orangeflower neroli orangeflower sweet fruity tangerine grape-note Musty-fruity; Blends-well-with - +Atractylis +Cangerana +Orangeflower +Petitgrain +Nonanal Dimethyl Acetal Anisaldehyde Citrus-notes Gums; Pell Wall Perfumes; Methyl Anthranilate; Dry, floral-neroli, grapes, Orangeblossom. Tenacious"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1008211_html.html", "text": "fruity"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1008211_html.html", "text": "Fruity, concord grape, musty with a floral powdery nuance"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1008211_html.html", "text": "Characteristic concord grape, orange blossom aroma A versatile material useful for its resemblance to orange flower"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1008211_html.html", "text": "floreal, flowers of orange, fruity"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1008211_html.html", "text": "grape orangeflower neroli orangeflower sweet fruity tangerine grape-note Musty-fruity Blends-well-with - +Atractylis +Cangerana +Orangeflower +Petitgrain +Nonanal Dimethyl Acetal Anisaldehyde Citrus-notes Gums"}], "pimt_version": "v11", "poucher_tier": "mid", "profile_id": "v11_cas_134-20-3", "smiles": "COC(=O)C1=CC=CC=C1N", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5709456029956068, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.05}
{"boiling_point_k": 449.0, "cas": "138-86-3", "descriptor_distribution": {"B": 0.3333333333333333, "C": 0.3333333333333333, "H": 0.3333333333333333}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6, "h_acceptors": 0.0, "h_donors": 0.0, "heavy_atoms": 10.0, "rotatable_bonds": 1.0, "tpsa": 0.0}, "log10_vapor_pressure_pa": 2.290034611362518, "logp": 3.308900000000002, "matched_description_terms_by_class": {"B": ["camphor"], "C": ["citrus"], "H": ["herbal"]}, "molecular_weight": 136.23, "name": "1-methyl-4-prop-1-en-2-ylcyclohexene", "natural_synthetic": "unknown", "odor_description": "citrus herbal terpene camphor | citrus", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1240221", "text": "citrus herbal terpene camphor"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1240221_html.html", "text": "citrus"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_138-86-3", "smiles": "CC1=CCC(CC1)C(=C)C", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 0.7279699967064137, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 195.0}
{"boiling_point_k": 486.65, "cas": "140-11-4", "descriptor_distribution": {"J": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.2222222222222222, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 11.0, "rotatable_bonds": 2.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": 1.3728763893624125, "logp": 1.7496999999999998, "matched_description_terms_by_class": {"F": ["apple", "apricot", "cherry", "fruity"], "J": ["jasmin", "jasmine"], "M": ["muguet"], "N": ["ylang"]}, "molecular_weight": 150.17, "name": "BENZYL ACETATE", "natural_synthetic": "unknown", "odor_description": "sweet floral fruity jasmin fresh Luebke, William | sweet floral fruity jasmin fresh | Sweet, fruity and floral | Powerful but “thin”, sweet floral, fresh and light, fruity odor reminiscent of Jasmin, Gardenia, Muguet, Lily and other flowers | sweet floral fruity jasmin fresh; Givaudan Corporation; sweet; fruity; floral; Sweet, fruity and floral; sweet, flowery, fresh and slightly fruity, reminiscent of jasmine, low tenacity; apple; apricot; cherry; jasmine; floral; plum; sweet; fruity; Moellhausen; BENZYL ACETATE; sweet, floreal, fruity, jasmine and ylang ylang; sweet floral fruity fresh sweet aromatic floral fruity jasmin ylang; Blends-well-with - +Acetophenone +Benzyl Isobutyrate +Atractylis +Benzyl Isovalerate +Benzyl Propionate Gums; Pell Wall Perfumes; Benzyl Acetate; Sweet, floral, fruity, jasmine, fresh | floral", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "sweet floral fruity jasmin fresh Luebke, William"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1001611", "text": "sweet floral fruity jasmin fresh"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1001612", "text": "Sweet, fruity and floral"}, {"join_method": "verified-cas-bridge", "source": "arctander", "source_ref": 286, "text": "Powerful but “thin”, sweet floral, fresh and light, fruity odor reminiscent of Jasmin, Gardenia, Muguet, Lily and other flowers"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1001612.html", "text": "sweet floral fruity jasmin fresh; Givaudan Corporation; sweet; fruity; floral; Sweet, fruity and floral; sweet, flowery, fresh and slightly fruity, reminiscent of jasmine, low tenacity; apple; apricot; cherry; jasmine; floral; plum; sweet; fruity; Moellhausen; BENZYL ACETATE; sweet, floreal, fruity, jasmine and ylang ylang; sweet floral fruity fresh sweet aromatic floral fruity jasmin ylang; Blends-well-with - +Acetophenone +Benzyl Isobutyrate +Atractylis +Benzyl Isovalerate +Benzyl Propionate Gums; Pell Wall Perfumes; Benzyl Acetate; Sweet, floral, fruity, jasmine, fresh"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1001611_html.html", "text": "floral"}], "pimt_version": "v11", "poucher_tier": "mid", "profile_id": "v11_cas_140-11-4", "smiles": "CC(=O)OCC1=CC=CC=C1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 0.3802351341385004, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 23.598064799999996}
{"aliases": ["Estragole"], "boiling_point_k": null, "cas": "140-67-0", "descriptor_distribution": {"H": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.2, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 11.0, "rotatable_bonds": 3.0, "tpsa": 9.23}, "log10_vapor_pressure_pa": null, "logp": 2.4237, "matched_description_terms_by_class": {"B": ["minty"], "G": ["green"], "H": ["herbaceous", "herbal"], "N": ["ylang"], "P": ["phenolic"], "S": ["spice"], "W": ["woody"]}, "molecular_weight": 148.205, "name": "Estragole", "natural_synthetic": "unknown", "odor_description": "sweet sassafrass anise spice green herbal fennel | Sweet, phenolic, anise, harsh, spice, green, herbal, minty | Sweet-herbaceous Anise-Fennel ty-~ odor | sweet anise licorice sassafrass fennel; Givaudan Corporation; sweet; anise; licorice black licorice; herbal; fennel; root beer; Intense, lingering sweet anise, licorice with an herbal fennel nuance. It is reminiscent of black cough drops and root beer; sweet aromatic, herbaceous, less candy-like and drier than anethole; Lluch Essence; DIHYDROANETHOL 99%; WOODY, ANISEED, HERBACEOUS | anisic | sweet sassafrass anise spice green herbal fennel | Sweet, phenolic, anise, harsh, spice, green, herbal, minty | basil sweet phenolic anise harsh spice green herbal minty Blends-well-with - +Ylang | REMINISCENT OF ANISE", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1013251", "text": "sweet sassafrass anise spice green herbal fennel"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1013251", "text": "Sweet, phenolic, anise, harsh, spice, green, herbal, minty"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 1131, "text": "Sweet-herbaceous Anise-Fennel ty-~ odor"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1024291.html", "text": "sweet anise licorice sassafrass fennel; Givaudan Corporation; sweet; anise; licorice black licorice; herbal; fennel; root beer; Intense, lingering sweet anise, licorice with an herbal fennel nuance. It is reminiscent of black cough drops and root beer; sweet aromatic, herbaceous, less candy-like and drier than anethole; Lluch Essence; DIHYDROANETHOL 99%; WOODY, ANISEED, HERBACEOUS"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1013251_html.html", "text": "anisic"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1013251_html.html", "text": "sweet sassafrass anise spice green herbal fennel"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1013251_html.html", "text": "Sweet, phenolic, anise, harsh, spice, green, herbal, minty"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1013251_html.html", "text": "basil sweet phenolic anise harsh spice green herbal minty Blends-well-with - +Ylang"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1013251_html.html", "text": "REMINISCENT OF ANISE"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_140-67-0", "smiles": "C=CCc1ccc(OC)cc1", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.3181693788483682, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"aliases": ["Ambrettolide"], "boiling_point_k": null, "cas": "142-62-3", "descriptor_distribution": {"X": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.9166666666666666, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 14.0, "rotatable_bonds": 0.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 3.444200000000002, "matched_description_terms_by_class": {"A": ["fatty", "soapy", "waxy"], "F": ["berry", "fruit", "fruity"], "U": ["ambergris"], "W": ["woody"], "X": ["musk", "musky"]}, "molecular_weight": 198.30599999999995, "name": "Ambrettolide", "natural_synthetic": "unknown", "odor_description": "(CH2)7– CH, / CH \\ ‘o &H ,/’ \\ (CHZ)3–CO’ C1BHZ802= 252.38 Colorless, somewhat viscous oil with rich and extremely tenacious floral-musky, sweet odor. Its fixative effect is easily recognized by the fact that solutions of 0.01’~ Ambrettolide (or even less) in slightly diluted alcohol show practically no odor of alcohol, only a faint, floral-musky, sweet and pleasant odor of the lactone | sweet musk ambrette fruity waxy fatty; Musky, Powerful, Warm, Ambrette seed, Fruity; typical macrocyclic musk fragrance, soft musk-like, reminiscent of elements in ambrette seed oil, with woody, ambergris and floral shades; Stable in: body lotion (very good), shampoo (very good), soap (good), ap roll-on (good), powder (good), cleaner citric (good), cleaner apc (very good), bleach (poor); Intensely powerful substantive musk odor with depth and richness. Floralcy and red fruit sweetness also imparted; Musk, ambrette, fruity-berry | soapy | sweet soapy musk amber fruity berry | Sweet, soapy, perfume-like with a heavy fruity undertone", "odor_descriptions": [{"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 105, "text": "(CH2)7– CH, / CH \\ ‘o &H ,/’ \\ (CHZ)3–CO’ C1BHZ802= 252.38 Colorless, somewhat viscous oil with rich and extremely tenacious floral-musky, sweet odor. Its fixative effect is easily recognized by the fact that solutions of 0.01’~ Ambrettolide (or even less) in slightly diluted alcohol show practically no odor of alcohol, only a faint, floral-musky, sweet and pleasant odor of the lactone"}, {"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1026271.html", "text": "sweet musk ambrette fruity waxy fatty; Musky, Powerful, Warm, Ambrette seed, Fruity; typical macrocyclic musk fragrance, soft musk-like, reminiscent of elements in ambrette seed oil, with woody, ambergris and floral shades; Stable in: body lotion (very good), shampoo (very good), soap (good), ap roll-on (good), powder (good), cleaner citric (good), cleaner apc (very good), bleach (poor); Intensely powerful substantive musk odor with depth and richness. Floralcy and red fruit sweetness also imparted; Musk, ambrette, fruity-berry"}, {"join_method": "page-title-unique-exact-normalized-name", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1451741_html.html", "text": "soapy"}, {"join_method": "page-title-unique-exact-normalized-name-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1451741_html.html", "text": "sweet soapy musk amber fruity berry"}, {"join_method": "page-title-unique-exact-normalized-name-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1451741_html.html", "text": "Sweet, soapy, perfume-like with a heavy fruity undertone"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_142-62-3", "smiles": "O=C1CCCCCCCCCCCO1", "source_fields": ["data/aroma_chemicals.jsonl", "data/substitution_eval_set_v11.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.715804608108481, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"aliases": ["Ionone Beta"], "boiling_point_k": 400.15, "cas": "14901-07-6", "descriptor_distribution": {"F": 0.2857142857142857, "G": 0.14285714285714285, "I": 0.42857142857142855, "W": 0.14285714285714285}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6153846153846154, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 14.0, "rotatable_bonds": 2.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": 0.35535204437887996, "logp": 3.6582000000000026, "matched_description_terms_by_class": {"F": ["berry", "fruity"], "G": ["green"], "I": ["ionone", "orris", "violet"], "W": ["woody"]}, "molecular_weight": 192.3, "name": "14901-07-6", "natural_synthetic": "unknown", "odor_description": "at 10.00 % in dipropylene glycol. floral woody sweet fruity berry tropical beeswax Luebke, William | floral woody sweet fruity berry tropical beeswax | violet sweet floral woody | Woody, sweet, fruity, berry-like with a green berry background | floral woody sweet fruity berry tropical beeswax; woody; sweet; fruity; berry; green; Woody, sweet, fruity, berry-like with a green berry background; violet orris sweet floral woody; sweet floral violet raspberry woody fruity-floral violet distinctive beeswax; Blends-well-with - +Abies Alba Mill +Ethyl-para-metrthyl-beta-phenyl Glycidate +Acetal Bois 12 +Amyris +Cedrobase Lb385 Ionone Gums; Pell Wall Perfumes; Ionone beta; Floral-violet, woody, sweet, fruity-raspberry, green | floral | floral woody sweet fruity berry tropical beeswax", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "at 10.00 % in dipropylene glycol. floral woody sweet fruity berry tropical beeswax Luebke, William"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1006631", "text": "floral woody sweet fruity berry tropical beeswax"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1006551", "text": "violet sweet floral woody"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1006632", "text": "Woody, sweet, fruity, berry-like with a green berry background"}, {"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1006632.html", "text": "floral woody sweet fruity berry tropical beeswax; woody; sweet; fruity; berry; green; Woody, sweet, fruity, berry-like with a green berry background; violet orris sweet floral woody; sweet floral violet raspberry woody fruity-floral violet distinctive beeswax; Blends-well-with - +Abies Alba Mill +Ethyl-para-metrthyl-beta-phenyl Glycidate +Acetal Bois 12 +Amyris +Cedrobase Lb385 Ionone Gums; Pell Wall Perfumes; Ionone beta; Floral-violet, woody, sweet, fruity-raspberry, green"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1006631_html.html", "text": "floral"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1006631_html.html", "text": "floral woody sweet fruity berry tropical beeswax"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_14901-07-6", "smiles": "CC1=C(C(CCC1)(C)C)C=CC(=O)C", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 0.9957186779688376, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 2.2664808}
{"boiling_point_k": 493.0, "cas": "150-84-5", "descriptor_distribution": {"A": 0.15789473684210525, "C": 0.21052631578947367, "F": 0.21052631578947367, "G": 0.10526315789473684, "H": 0.05263157894736842, "L": 0.05263157894736842, "P": 0.05263157894736842, "R": 0.10526315789473684, "W": 0.05263157894736842}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.75, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 14.0, "rotatable_bonds": 6.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": 0.0, "logp": 3.3221000000000016, "matched_description_terms_by_class": {"A": ["clean", "fatty", "waxy"], "C": ["bergamot", "citrus", "lemon", "lime"], "F": ["apple", "fruit", "fruity", "pear"], "G": ["green", "leafy"], "H": ["lavender"], "L": ["fresh floral"], "P": ["honey"], "R": ["rose", "rosy"], "W": ["woody"]}, "molecular_weight": 198.3, "name": "Citronellyl acetate", "natural_synthetic": "unknown", "odor_description": "floral green rose fruity citrus woody tropical fruit | Floral, rosy, green, fatty, citrus lemon and bois de rose-like. Waxy pear and apple like on dry put | floral green rose fruity citrus woody tropical fruit; Givaudan Corporation; floral; rose; green; fatty; citrus; lemon; bois de rose; waxy; pear; apple; Floral, rosy, green, fatty, citrus lemon and bois de rose-like. Waxy pear and apple like on dry put; fresh, rose, fruity; An interesting rose note with fruity undertones; Rose-like character with green, leafy, pear undertones. Reminds also of certain fruits (plums, lychees); IFF; Citronellyl Acetate Pure; Slight rosy note with some fresh citrus, fruity facets; Alfrebro; CITRONELLYL ACETATE NATURAL; Fruity, Floral, Honey, Pear; PerfumersWorld; Citronellyl Acetate; fresh fruity rose lime bergamot lavender suggestion fresh floral fruity clean rose bergamot green leafy; SRS Aromatics; CITRONELLYL ACETATE; Floral, Green, Rose, Fruity, Citrus, Woody, Tropical, Fruit; CITRONELLYL ACETATE (FG) | floral", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1012171", "text": "floral green rose fruity citrus woody tropical fruit"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1012172", "text": "Floral, rosy, green, fatty, citrus lemon and bois de rose-like. Waxy pear and apple like on dry put"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1012172.html", "text": "floral green rose fruity citrus woody tropical fruit; Givaudan Corporation; floral; rose; green; fatty; citrus; lemon; bois de rose; waxy; pear; apple; Floral, rosy, green, fatty, citrus lemon and bois de rose-like. Waxy pear and apple like on dry put; fresh, rose, fruity; An interesting rose note with fruity undertones; Rose-like character with green, leafy, pear undertones. Reminds also of certain fruits (plums, lychees); IFF; Citronellyl Acetate Pure; Slight rosy note with some fresh citrus, fruity facets; Alfrebro; CITRONELLYL ACETATE NATURAL; Fruity, Floral, Honey, Pear; PerfumersWorld; Citronellyl Acetate; fresh fruity rose lime bergamot lavender suggestion fresh floral fruity clean rose bergamot green leafy; SRS Aromatics; CITRONELLYL ACETATE; Floral, Green, Rose, Fruity, Citrus, Woody, Tropical, Fruit; CITRONELLYL ACETATE (FG)"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1012171_html.html", "text": "floral"}], "pimt_version": "v11", "poucher_tier": "base", "profile_id": "v11_cas_150-84-5", "smiles": "CC(CCC=C(C)C)CCOC(=O)C", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 0.9646004047724122, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 1.0}
{"boiling_point_k": 359.15, "cas": "16409-43-1", "descriptor_distribution": {"A": 0.09090909090909091, "E": 0.09090909090909091, "F": 0.09090909090909091, "G": 0.09090909090909091, "H": 0.18181818181818182, "R": 0.2727272727272727, "S": 0.09090909090909091, "Y": 0.09090909090909091}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 11.0, "rotatable_bonds": 1.0, "tpsa": 9.23}, "log10_vapor_pressure_pa": 1.866054721852391, "logp": 2.7677000000000014, "matched_description_terms_by_class": {"A": ["clean"], "E": ["vegetable"], "F": ["fruity"], "G": ["green"], "H": ["herbaceous", "herbal"], "R": ["geranium", "rose", "rosy"], "S": ["spicy"], "Y": ["earthy"]}, "molecular_weight": 154.25, "name": "16409-43-1", "natural_synthetic": "unknown", "odor_description": "at 1.00 % in dipropylene glycol. green red rose spicy fresh geranium Luebke, William | green red rose spicy fresh geranium | Green, vegetative, floral, herbal and slightly camphoreous with a spicy nuance | rose cortex green floral geranium powdery metallic; clean floral, green rosy, fresh, geranium; Rose note in fine fragrances, soaps, detergents, beauty care products, household products; floral, rosy; Stable in: body lotion (good), shampoo (very good), soap (good), ap roll-on (very good), powder (good), cleaner citric (good), cleaner apc (very good), bleach (poor) | green red rose spicy fresh geranium; green; vegetable; floral; herbal; camphoreous; spicy; Green, vegetative, floral, herbal and slightly camphoreous with a spicy nuance; A rose, geranium odor with an earthy undertone; floral, rosy; Stable in: body lotion (good), shampoo (very good), soap (good), ap roll-on (good), powder (very good), cleaner citric (poor), cleaner apc (very good), bleach (poor); Symrise; Rose oxide; a compound with an intensive note of roses; Stable in: body lotion (good), shampoo (good), soap (good), ap roll-on (good), powder (very good), cleaner citric (good), cleaner apc (good), bleach (poor); intense floral, rosy; Stable in: body lotion (good), shampoo (good), soap (very good), ap roll-on (very good), powder (good), cleaner citric (good), cleaner apc (good), bleach (poor); herbaceous, floreal, fruity; Floral-rose, green-geranium, metalic, wet | floral | green red rose spicy fresh geranium | Green, vegetative, floral, herbal and slightly camphoreous with a spicy nuance | floral, rosy Stable in: body lotion (good), shampoo (very good), soap (good), ap roll-on (good), powder (very good), cleaner citric (poor), cleaner apc (very good), bleach (poor) | a compound with an intensive note of roses Stable in: body lotion (good), shampoo (good), soap (good), ap roll-on (good), powder (very good), cleaner citric (good), cleaner apc (good), bleach (poor) | intense floral, rosy Stable in: body lotion (good), shampoo (good), soap (very good), ap roll-on (very good), powder (good), cleaner citric (good), cleaner apc (good), bleach (poor) | herbaceous, floreal, fruity", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "at 1.00 % in dipropylene glycol. green red rose spicy fresh geranium Luebke, William"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1035651", "text": "green red rose spicy fresh geranium"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1035651", "text": "Green, vegetative, floral, herbal and slightly camphoreous with a spicy nuance"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1000221.html", "text": "rose cortex green floral geranium powdery metallic; clean floral, green rosy, fresh, geranium; Rose note in fine fragrances, soaps, detergents, beauty care products, household products; floral, rosy; Stable in: body lotion (good), shampoo (very good), soap (good), ap roll-on (very good), powder (good), cleaner citric (good), cleaner apc (very good), bleach (poor)"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1035651.html", "text": "green red rose spicy fresh geranium; green; vegetable; floral; herbal; camphoreous; spicy; Green, vegetative, floral, herbal and slightly camphoreous with a spicy nuance; A rose, geranium odor with an earthy undertone; floral, rosy; Stable in: body lotion (good), shampoo (very good), soap (good), ap roll-on (good), powder (very good), cleaner citric (poor), cleaner apc (very good), bleach (poor); Symrise; Rose oxide; a compound with an intensive note of roses; Stable in: body lotion (good), shampoo (good), soap (good), ap roll-on (good), powder (very good), cleaner citric (good), cleaner apc (good), bleach (poor); intense floral, rosy; Stable in: body lotion (good), shampoo (good), soap (very good), ap roll-on (very good), powder (good), cleaner citric (good), cleaner apc (good), bleach (poor); herbaceous, floreal, fruity; Floral-rose, green-geranium, metalic, wet"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1035651_html.html", "text": "floral"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1035651_html.html", "text": "green red rose spicy fresh geranium"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1035651_html.html", "text": "Green, vegetative, floral, herbal and slightly camphoreous with a spicy nuance"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1035651_html.html", "text": "floral, rosy Stable in: body lotion (good), shampoo (very good), soap (good), ap roll-on (good), powder (very good), cleaner citric (poor), cleaner apc (very good), bleach (poor)"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1035651_html.html", "text": "a compound with an intensive note of roses Stable in: body lotion (good), shampoo (good), soap (good), ap roll-on (good), powder (very good), cleaner citric (good), cleaner apc (good), bleach (poor)"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1035651_html.html", "text": "intense floral, rosy Stable in: body lotion (good), shampoo (good), soap (very good), ap roll-on (very good), powder (good), cleaner citric (good), cleaner apc (good), bleach (poor)"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1035651_html.html", "text": "herbaceous, floreal, fruity"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_16409-43-1", "smiles": "CC1CCOC(C1)C=C(C)C", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 0.7363184856719631, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 73.4606424}
{"aliases": ["Dihydro Ionone Beta"], "boiling_point_k": null, "cas": "17283-81-7", "descriptor_distribution": {"F": 0.18181818181818182, "G": 0.09090909090909091, "I": 0.2727272727272727, "K": 0.09090909090909091, "U": 0.09090909090909091, "W": 0.18181818181818182, "Y": 0.09090909090909091}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.7692307692307693, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 14.0, "rotatable_bonds": 3.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 3.738100000000003, "matched_description_terms_by_class": {"F": ["berry", "fruity"], "G": ["leafy"], "I": ["ionone", "orris", "violet"], "K": ["pine"], "U": ["ambergris"], "W": ["cedar", "woody"], "Y": ["earthy"]}, "molecular_weight": 194.31799999999996, "name": "Dihydro ionone beta", "natural_synthetic": "unknown", "odor_description": "earthy woody mahogany orris dry amber | woody cedar, berry seedy, oily, raspberry with floral, tea and leafy nuances | earthy woody mahogany orris dry amber; Vigon International; woody; cedar; berry; seedy; oily; raspberry; floral; tea; leafy; woody cedar, berry seedy, oily, raspberry with floral, tea and leafy nuances; Woody, Floral, Orris, Slightly Ambery, Fruity; Takasago; Dihydro Beta Ionone ≥85% min. as Dihydro beta-Ionone; Floral, violet, woody, pine; Pell Wall Perfumes; Dihydro Ionone Beta; Floral-violet, woody, ambergris, fruity-berry; IFF; Dihydro Beta Ionone; Distinct violet note with slight woody undertone | woody", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1019321", "text": "earthy woody mahogany orris dry amber"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1019322", "text": "woody cedar, berry seedy, oily, raspberry with floral, tea and leafy nuances"}, {"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1019322.html", "text": "earthy woody mahogany orris dry amber; Vigon International; woody; cedar; berry; seedy; oily; raspberry; floral; tea; leafy; woody cedar, berry seedy, oily, raspberry with floral, tea and leafy nuances; Woody, Floral, Orris, Slightly Ambery, Fruity; Takasago; Dihydro Beta Ionone ≥85% min. as Dihydro beta-Ionone; Floral, violet, woody, pine; Pell Wall Perfumes; Dihydro Ionone Beta; Floral-violet, woody, ambergris, fruity-berry; IFF; Dihydro Beta Ionone; Distinct violet note with slight woody undertone"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1019321_html.html", "text": "woody"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_17283-81-7", "smiles": "CC(=O)CCC1C(C)=CCCC1(C)C", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.6257517120247569, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": 563.0, "cas": "19870-74-7", "descriptor_distribution": {"U": 0.16666666666666666, "W": 0.6666666666666666, "Y": 0.16666666666666666}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 17.0, "rotatable_bonds": 1.0, "tpsa": 9.23}, "log10_vapor_pressure_pa": -1.3010299956639813, "logp": 4.263900000000004, "matched_description_terms_by_class": {"U": ["ambergris"], "W": ["cedar", "vetiver", "vetivert", "woody"], "Y": ["earthy"]}, "molecular_weight": 236.39, "name": "19870-74-7", "natural_synthetic": "unknown", "odor_description": "woody dry cedar ambergris earthy vetiver | woody | A dry, very diffusive, true ambergris note that also has rich woody cedarwood, dry aspects | woody ambergris dry earthy vetivert | Cedarwood/ Cedar, Dry, Woody", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1104871", "text": "woody dry cedar ambergris earthy vetiver"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1104871_html.html", "text": "woody"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1104871_html.html", "text": "A dry, very diffusive, true ambergris note that also has rich woody cedarwood, dry aspects"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1104871_html.html", "text": "woody ambergris dry earthy vetivert"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1104871_html.html", "text": "Cedarwood/ Cedar, Dry, Woody"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_19870-74-7", "smiles": "CC1CCC2C13CCC(C(C3)C2(C)C)(C)OC", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.7449256865768383, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.05}
{"aliases": [], "cas": "20665-85-4", "descriptor_distribution": {"D": 0.25, "F": 0.25, "V": 0.5}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.3333333333333333, "h_acceptors": 4.0, "h_donors": 0.0, "heavy_atoms": 16.0, "rotatable_bonds": 4.0, "tpsa": 52.60000000000001}, "log10_vapor_pressure_pa": null, "logp": 2.0690999999999997, "matched_description_terms_by_class": {"D": ["creamy"], "F": ["fruity"], "V": ["caramel", "vanilla"]}, "molecular_weight": 222.23999999999998, "name": "Isobutavan", "odor_description": "sweet vanilla creamy fruity caramel chocolate", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1024071", "text": "sweet vanilla creamy fruity caramel chocolate"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_20665-85-4", "smiles": "CC(C)C(=O)Oc1cc(C=O)ccc1OC", "source_fields": ["data/substitution_eval_set_v11.jsonl", "scripts/pimt_v11_build.py:EXTRA_MATERIALS"], "substantivity_log10_predicted": 1.7766888386791428, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": []}
{"boiling_point_k": 666.15, "cas": "21145-77-7", "descriptor_distribution": {"F": 0.5, "X": 0.5}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6111111111111112, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 19.0, "rotatable_bonds": 1.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": -2.4279388456571747, "logp": 4.792620000000005, "matched_description_terms_by_class": {"F": ["fruity"], "X": ["musk"]}, "molecular_weight": 258.4, "name": "Tonalide", "natural_synthetic": "unknown", "odor_description": "at 10.00 % in isopropyl myristate. strong sweet amber ambrette fruity musk powdery Luebke, William | strong sweet amber ambrette fruity musk powdery | strong sweet amber fruity musk powdery", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "at 10.00 % in isopropyl myristate. strong sweet amber ambrette fruity musk powdery Luebke, William"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1016652", "text": "strong sweet amber ambrette fruity musk powdery"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1016651", "text": "strong sweet amber fruity musk powdery"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_21145-77-7", "smiles": "CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.7353181908066269, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.0037330271999999995}
{"boiling_point_k": 489.0, "cas": "2216-51-5", "descriptor_distribution": {"B": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 11.0, "rotatable_bonds": 1.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": 0.6989700043360189, "logp": 2.4395000000000007, "matched_description_terms_by_class": {"B": ["cooling", "mentholic", "minty"]}, "molecular_weight": 156.26, "name": "l-Menthol", "natural_synthetic": "unknown", "odor_description": "peppermint cooling mentholic minty | mentholic | peppermint cooling mentholic minty | typical-minty, fresh, cool | cool, peppermint", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1030471", "text": "peppermint cooling mentholic minty"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1030471_html.html", "text": "mentholic"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1030471_html.html", "text": "peppermint cooling mentholic minty"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1030471_html.html", "text": "typical-minty, fresh, cool"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1030471_html.html", "text": "cool, peppermint"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_2216-51-5", "smiles": "CC1CCC(C(C1)O)C(C)C", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 0.8551588828601806, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 5.0}
{"aliases": ["Beta-damascenone", "Beta-damascone / beta-damascenone 1%", "Beta-damascone / beta-damascenone"], "boiling_point_k": null, "cas": "23696-85-7", "descriptor_distribution": {"C": 0.07692307692307693, "E": 0.07692307692307693, "F": 0.3076923076923077, "G": 0.07692307692307693, "H": 0.07692307692307693, "R": 0.15384615384615385, "T": 0.07692307692307693, "W": 0.07692307692307693, "Y": 0.07692307692307693}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6153846153846154, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 14.0, "rotatable_bonds": 2.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 3.5141000000000027, "matched_description_terms_by_class": {"C": ["citrus"], "E": ["nutty"], "F": ["apple", "berry", "fruity", "strawberry"], "G": ["green"], "H": ["herbaceous"], "R": ["rose", "rosy"], "T": ["smoky"], "W": ["woody"], "Y": ["earthy"]}, "molecular_weight": 192.30199999999994, "name": "Beta-damascenone 1%", "natural_synthetic": "unknown", "odor_description": "natural sweet fruity rose plum grape raspberry sugar | Woody, sweet, fruity, earthy with green floral nuances | floral | natural sweet fruity rose plum grape raspberry sugar | Woody, sweet, fruity, earthy with green floral nuances | A very powerful floral fruity note. DAMASCENONE smells intensely natural, rose, plum, berry and tobacco DAMASCENONE gives attractive and beautiful nuances to all fragrance types even at trace or low levels | apple; woody; herbaceous; nutty; citrus; rose; smoky; wine-like | persistent fruity, floral; strawberry- and rose-notes, tobacco | Floral rosy, fruity odor with plum, berry and tobacco nuances | A very powerful floral fruity note. DAMASCENONE smells intensely natural, rose, plum, berry and tobacco", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1021911", "text": "natural sweet fruity rose plum grape raspberry sugar"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1021911", "text": "Woody, sweet, fruity, earthy with green floral nuances"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1021911_html.html", "text": "floral"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1021911_html.html", "text": "natural sweet fruity rose plum grape raspberry sugar"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1021911_html.html", "text": "Woody, sweet, fruity, earthy with green floral nuances"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1021911_html.html", "text": "A very powerful floral fruity note. DAMASCENONE smells intensely natural, rose, plum, berry and tobacco DAMASCENONE gives attractive and beautiful nuances to all fragrance types even at trace or low levels"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1021911_html.html", "text": "apple; woody; herbaceous; nutty; citrus; rose; smoky; wine-like"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1021911_html.html", "text": "persistent fruity, floral; strawberry- and rose-notes, tobacco"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1021911_html.html", "text": "Floral rosy, fruity odor with plum, berry and tobacco nuances"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1021911_html.html", "text": "A very powerful floral fruity note. DAMASCENONE smells intensely natural, rose, plum, berry and tobacco"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_23696-85-7", "smiles": "CC(=O)/C=C/C1C(C)=CCCC1(C)C", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.7091337126721269, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"aliases": ["Beta-damascone", "Damascone"], "cas": "23726-91-2", "descriptor_distribution": {"A": 0.1111111111111111, "B": 0.1111111111111111, "F": 0.2222222222222222, "G": 0.1111111111111111, "H": 0.1111111111111111, "P": 0.1111111111111111, "R": 0.1111111111111111, "W": 0.1111111111111111}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6153846153846154, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 14.0, "rotatable_bonds": 2.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 3.5141000000000027, "matched_description_terms_by_class": {"A": ["aldehydic"], "B": ["minty"], "F": ["berry", "fruity"], "G": ["green"], "H": ["herbal"], "P": ["honey"], "R": ["rose"], "W": ["woody"]}, "molecular_weight": 192.30199999999994, "name": "Beta-damascone", "natural_synthetic": "unknown", "odor_description": "fruity floral berry plum blackcurrant honey rose tobacco | Fruity, woody and berry with a minty note | fruity floral berry plum blackcurrant honey rose tobacco; fruity; woody; berry; minty; Fruity, woody and berry with a minty note; A very powerful fruity floral note. DAMASCONE BETA is a complex odor of rose, plum, blackcurrant, wine and tobacco; DAMASCONE BETA gives a very distinctive character to any perfume; It is particularly valuable in rose but has also interesting effects in florals; woody, herbal, aldehydic and fruity perfumes; A version without stabilizer is available under reference DAMASCONE; BETA FAB 939697; Floral, Fresh, Fruity, Green, Honey, Tobacco, Woody; Pell Wall Perfumes; Damascone Beta; Rose, plum, raspberry, wine, tobacco. Diffusive | fruity floral black currant plum rose honey tobacco", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1000881", "text": "fruity floral berry plum blackcurrant honey rose tobacco"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1000881", "text": "Fruity, woody and berry with a minty note"}, {"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1000881.html", "text": "fruity floral berry plum blackcurrant honey rose tobacco; fruity; woody; berry; minty; Fruity, woody and berry with a minty note; A very powerful fruity floral note. DAMASCONE BETA is a complex odor of rose, plum, blackcurrant, wine and tobacco; DAMASCONE BETA gives a very distinctive character to any perfume; It is particularly valuable in rose but has also interesting effects in florals; woody, herbal, aldehydic and fruity perfumes; A version without stabilizer is available under reference DAMASCONE; BETA FAB 939697; Floral, Fresh, Fruity, Green, Honey, Tobacco, Woody; Pell Wall Perfumes; Damascone Beta; Rose, plum, raspberry, wine, tobacco. Diffusive"}, {"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1445672.html", "text": "fruity floral black currant plum rose honey tobacco"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_23726-91-2", "smiles": "CC(=O)/C=C/C1C(C)=CCCC1(C)C", "source_fields": ["data/substitution_eval_set_v11.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.7091337126721269, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": []}
{"aliases": ["Hedione HC", "MDJ", "Hedione HC / MDJ", "Methyl dihydrojasmonate", "Hedione", "Hedione High Cis"], "boiling_point_k": 383.65, "cas": "24851-98-7", "descriptor_distribution": {"J": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8461538461538461, "h_acceptors": 3.0, "h_donors": 0.0, "heavy_atoms": 16.0, "rotatable_bonds": 6.0, "tpsa": 43.370000000000005}, "log10_vapor_pressure_pa": -0.8750968769993941, "logp": 2.725100000000001, "matched_description_terms_by_class": {"A": ["clean"], "C": ["citrus", "lemon"], "F": ["fruity"], "G": ["green"], "J": ["jasmin", "jasmine"], "L": ["fresh floral"], "W": ["woody"]}, "molecular_weight": 226.31, "name": "Methyl dihydrojasmonate", "natural_synthetic": "unknown", "odor_description": "floral oily jasmin green lactonic tropical natural Luebke, William | floral oily jasmin green lactonic tropical natural | Sweet, fruity, floral, citrus lemon and grapefruit-like with woody jasmine and green nuances | Warm, sweet-floral, powerful Jasmine-like and fruity odor of moderate to good tenacity | floral oily jasmin green lactonic tropical natural; sweet; fruity; floral; citrus; lemon; grapefruit; woody; jasmin; green; Sweet, fruity, floral, citrus lemon and grapefruit-like with woody jasmine and green nuances; diffusive, powerful, floral, jasmine; Used primarily in jasmine fragrances; Powerful floral, jasmine flower character; A unique powerful, floral note reminiscent of magnolia blossoms; HEDIONE; HC has wonderful booster effects. It has a strength far; superior to that of the classical Hedione; Firmenich; for fragrance; An elegant, transparent floral, jasmine note with a citrus freshness. In use, HEDIONE® develops a beautiful natural smoothness and radiance in a wide range of perfume types; IFF; Kharismal; Super; PerfumersWorld; Hedione; fresh natural oily jasmin sweet green extremely persistent powerful floral fruity natural jasmin flower; BLENDS WITH - +Decatone +Veloutone +2 4-hexadienol +Oxane +Cashmeran; Pell Wall Perfumes; Fresh, floral-jasmine, sweet, clean; Hedione HC; Description from Firmenich: ”A unique powerful, floral note reminiscent of magnolia blossoms. Use: HEDIONE; HC has wonderful booster effects. It has a strength far superior to that of the classical | floral", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "floral oily jasmin green lactonic tropical natural Luebke, William"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1015271", "text": "floral oily jasmin green lactonic tropical natural"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1015272", "text": "Sweet, fruity, floral, citrus lemon and grapefruit-like with woody jasmine and green nuances"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 2076, "text": "Warm, sweet-floral, powerful Jasmine-like and fruity odor of moderate to good tenacity"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1015272.html", "text": "floral oily jasmin green lactonic tropical natural; sweet; fruity; floral; citrus; lemon; grapefruit; woody; jasmin; green; Sweet, fruity, floral, citrus lemon and grapefruit-like with woody jasmine and green nuances; diffusive, powerful, floral, jasmine; Used primarily in jasmine fragrances; Powerful floral, jasmine flower character; A unique powerful, floral note reminiscent of magnolia blossoms; HEDIONE; HC has wonderful booster effects. It has a strength far; superior to that of the classical Hedione; Firmenich; for fragrance; An elegant, transparent floral, jasmine note with a citrus freshness. In use, HEDIONE® develops a beautiful natural smoothness and radiance in a wide range of perfume types; IFF; Kharismal; Super; PerfumersWorld; Hedione; fresh natural oily jasmin sweet green extremely persistent powerful floral fruity natural jasmin flower; BLENDS WITH - +Decatone +Veloutone +2 4-hexadienol +Oxane +Cashmeran; Pell Wall Perfumes; Fresh, floral-jasmine, sweet, clean; Hedione HC; Description from Firmenich: ”A unique powerful, floral note reminiscent of magnolia blossoms. Use: HEDIONE; HC has wonderful booster effects. It has a strength far superior to that of the classical"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1015271_html.html", "text": "floral"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_24851-98-7", "smiles": "CCCCCC1C(CCC1=O)CC(=O)OC", "source_fields": ["data/aroma_chemicals.jsonl", "data/substitution_eval_set_v11.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.4042099308515923, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.13332239999999998}
{"boiling_point_k": 503.0, "cas": "25265-71-8", "descriptor_distribution": {"Z": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 6.0, "h_donors": 4.0, "heavy_atoms": 18.0, "rotatable_bonds": 8.0, "tpsa": 99.38000000000001}, "log10_vapor_pressure_pa": 0.0, "logp": -0.4708, "matched_description_terms_by_class": {"E": ["alliaceous", "garlic", "onion", "vegetable"], "F": ["fruit", "fruity", "pineapple"], "G": ["grassy", "green", "leaf"], "H": ["herbaceous", "herbal"], "I": ["violet"], "O": ["orchid"], "R": ["geranium", "rose"], "S": ["spicy"], "U": ["animal", "animalic"], "W": ["wood", "woody"], "X": ["musk", "musky"], "Y": ["earthy", "marine", "mossy", "seaweed"]}, "molecular_weight": 268.35, "name": "Dipropylenglykol", "natural_synthetic": "unknown", "odor_description": "slight alcoholic | green woody earthy musty mossy oily wood; green; herbal; woody; mossy; seaweed; earthy; hay; tobacco; Green, herbal, woody, mossy, seaweed, earthy, hay and tobacco-like; Stronger although drier than the original absolute with an enhanced fruity note and a marine dry down | green grassy violet-leaf herbal rose geranium; onion; garlic; horseradish; rubbery; savory; vegetable; Onion garlic, horseradish, rubbery, savory and vegetative; floral/violet, green leaf, herbaceous, onion/garlic; ALLIACEOUS,GREEN,VIOLET,HERBACEOUS | natural; passion fruit; natural passion fruit | slight alcoholic | animal musk woody spicy; Pell Wall Perfumes; Cashmeran Velvet; Rich musk, animalic, spicy; Similar to Cashmeran but more conventionally musky – very rich – easy to use because liquid at room temperature. Description from IFF: “animal, musky, woody and spicy.”; IFF; Amber Xtreme™; Amber woody ingredient that provides extraordinary performance to almost any fragrance type | sweet green galbanum fruity pineapple tropical orchid metallic weedy herbal; Vigon International; Givaudan; Pharaone 10%/DPG; Green, Pineapple, Fruity, Herbaceous; Pell Wall Perfumes; Pharaone Pharaone 10% in DPG; Green-herbal, fruity-pineapple. Diffusive. Powerful; Pharaone is a very powerful material even at 10% in DPG, as supplied by the manufacturer Givaudan, it is extremely useful for adding freshness, and a lasting pineapple quality to fragrances", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1018711", "text": "slight alcoholic"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/ab1009131.html", "text": "green woody earthy musty mossy oily wood; green; herbal; woody; mossy; seaweed; earthy; hay; tobacco; Green, herbal, woody, mossy, seaweed, earthy, hay and tobacco-like; Stronger although drier than the original absolute with an enhanced fruity note and a marine dry down"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1018851.html", "text": "green grassy violet-leaf herbal rose geranium; onion; garlic; horseradish; rubbery; savory; vegetable; Onion garlic, horseradish, rubbery, savory and vegetative; floral/violet, green leaf, herbaceous, onion/garlic; ALLIACEOUS,GREEN,VIOLET,HERBACEOUS"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1589321.html", "text": "natural; passion fruit; natural passion fruit"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1018712.html", "text": "slight alcoholic"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1660971.html", "text": "animal musk woody spicy; Pell Wall Perfumes; Cashmeran Velvet; Rich musk, animalic, spicy; Similar to Cashmeran but more conventionally musky – very rich – easy to use because liquid at room temperature. Description from IFF: “animal, musky, woody and spicy.”; IFF; Amber Xtreme™; Amber woody ingredient that provides extraordinary performance to almost any fragrance type"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1584171.html", "text": "sweet green galbanum fruity pineapple tropical orchid metallic weedy herbal; Vigon International; Givaudan; Pharaone 10%/DPG; Green, Pineapple, Fruity, Herbaceous; Pell Wall Perfumes; Pharaone Pharaone 10% in DPG; Green-herbal, fruity-pineapple. Diffusive. Powerful; Pharaone is a very powerful material even at 10% in DPG, as supplied by the manufacturer Givaudan, it is extremely useful for adding freshness, and a lasting pineapple quality to fragrances"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_25265-71-8", "smiles": "CC(CO)OC(C)CO.CC(COCC(C)O)O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4905320415583254, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 1.0}
{"aliases": ["Bacdanol", "Dartanol"], "cas": "28219-61-6", "descriptor_distribution": {"A": 0.16666666666666666, "D": 0.3333333333333333, "Q": 0.16666666666666666, "W": 0.3333333333333333}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8461538461538461, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 14.0, "rotatable_bonds": 3.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": null, "logp": 3.531500000000002, "matched_description_terms_by_class": {"A": ["waxy"], "D": ["creamy", "milky"], "Q": ["balsamic"], "W": ["sandalwood", "woody"]}, "molecular_weight": 196.33399999999995, "name": "Dartanol / Bacdanol", "odor_description": "woody sandalwood greasy oily waxy | woody sandalwood greasy oily waxy; Symrise; Sandranol; typical sandal note, warm and woody, similar to sandalwood oil, gives the impression of freshly cut sandalwood; Stable in: body lotion (good), shampoo (good), soap (good), ap roll-on (poor), powder (good), cleaner citric (poor), cleaner apc (good), bleach (poor); IFF; Bacdanol; Powerful, true sandalwood note. Provides excellent long lasting floral support. Extremely diffusive and very cost effective. Non-discolouring; Sanjinol; Natural sandalwood-like odor. Good diffusion and substantivity; Takasago; Levosandol; Biobased 74%; Woody, sandalwood, sweet, balsamic; Firmenich; DARTANOL; for fragrance; Sandalwood, slightly cedarwood, creamy. Softer and more cosmetic than POLYSANTOL®, but less strong; A sandalwood molecule with a creamy natural milky aspect which gives it a cosmetic character; Can be used at higher level than POLYSANTOL; Gives a creamer; and more cosmetic connotation than the preceding ones. Excellent in; combination with POLYSANTOL; It gives the body to the sandalwood; connotation as the others give the character and the strength on the top; PerfumersWorld; Woody sandalwood sweet balsamic; BLENDS WITH - +Cedarwood To | woody sandalwood greasy oily waxy; Symrise; Sandranol; typical sandal note, warm and woody, similar to sandalwood oil, gives the impression of freshly cut sandalwood; Stable in: body lotion (good), shampoo (good), soap (good), ap roll-on (poor), powder (good), cleaner citric (poor), cleaner apc (good), bleach (poor); IFF; Bacdanol; Powerful, true sandalwood note. Provides excellent long lasting floral support. Extremely diffusive and very cost effective. Non-discolouring; Sanjinol; Natural sandalwood-like odor. Good diffusion and substantivity; Takasago; Levosandol; Biobased 74%; Woody, sandalwood, sweet, balsamic; Firmenich; DARTANOL; Sandalwood, slightly cedarwood, creamy. Softer and more cosmetic than POLYSANTOL®, but less strong; A sandalwood molecule with a creamy natural milky aspect which gives it a cosmetic character; Can be used at higher level than POLYSANTOL; Gives a creamer; and more cosmetic connotation than the preceding ones. Excellent in; combination with POLYSANTOL; It gives the body to the sandalwood; connotation as the others give the character and the strength on the top; PerfumersWorld; Woody sandalwood sweet balsamic; BLENDS WITH - +Cedarwood To Sweeten +Cubeb", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1009651", "text": "woody sandalwood greasy oily waxy"}, {"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1009651.html", "text": "woody sandalwood greasy oily waxy; Symrise; Sandranol; typical sandal note, warm and woody, similar to sandalwood oil, gives the impression of freshly cut sandalwood; Stable in: body lotion (good), shampoo (good), soap (good), ap roll-on (poor), powder (good), cleaner citric (poor), cleaner apc (good), bleach (poor); IFF; Bacdanol; Powerful, true sandalwood note. Provides excellent long lasting floral support. Extremely diffusive and very cost effective. Non-discolouring; Sanjinol; Natural sandalwood-like odor. Good diffusion and substantivity; Takasago; Levosandol; Biobased 74%; Woody, sandalwood, sweet, balsamic; Firmenich; DARTANOL; for fragrance; Sandalwood, slightly cedarwood, creamy. Softer and more cosmetic than POLYSANTOL®, but less strong; A sandalwood molecule with a creamy natural milky aspect which gives it a cosmetic character; Can be used at higher level than POLYSANTOL; Gives a creamer; and more cosmetic connotation than the preceding ones. Excellent in; combination with POLYSANTOL; It gives the body to the sandalwood; connotation as the others give the character and the strength on the top; PerfumersWorld; Woody sandalwood sweet balsamic; BLENDS WITH - +Cedarwood To"}, {"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1009652.html", "text": "woody sandalwood greasy oily waxy; Symrise; Sandranol; typical sandal note, warm and woody, similar to sandalwood oil, gives the impression of freshly cut sandalwood; Stable in: body lotion (good), shampoo (good), soap (good), ap roll-on (poor), powder (good), cleaner citric (poor), cleaner apc (good), bleach (poor); IFF; Bacdanol; Powerful, true sandalwood note. Provides excellent long lasting floral support. Extremely diffusive and very cost effective. Non-discolouring; Sanjinol; Natural sandalwood-like odor. Good diffusion and substantivity; Takasago; Levosandol; Biobased 74%; Woody, sandalwood, sweet, balsamic; Firmenich; DARTANOL; Sandalwood, slightly cedarwood, creamy. Softer and more cosmetic than POLYSANTOL®, but less strong; A sandalwood molecule with a creamy natural milky aspect which gives it a cosmetic character; Can be used at higher level than POLYSANTOL; Gives a creamer; and more cosmetic connotation than the preceding ones. Excellent in; combination with POLYSANTOL; It gives the body to the sandalwood; connotation as the others give the character and the strength on the top; PerfumersWorld; Woody sandalwood sweet balsamic; BLENDS WITH - +Cedarwood To Sweeten +Cubeb"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_28219-61-6", "smiles": "CCC(=C(CO)C1CCC(C)(C)C1)C", "source_fields": ["data/substitution_eval_set_v11.jsonl", "scripts/pimt_v11_build.py:EXTRA_MATERIALS"], "substantivity_log10_predicted": 1.513494096361854, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": []}
{"aliases": [], "cas": "285977-85-7", "descriptor_distribution": {"M": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.42857142857142855, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 15.0, "rotatable_bonds": 1.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": null, "logp": 3.0347000000000017, "matched_description_terms_by_class": {"M": ["muguet"]}, "molecular_weight": 202.297, "name": "Lilyflore", "odor_description": "floral lily muguet lilial", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1620691", "text": "floral lily muguet lilial"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_285977-85-7", "smiles": "CC1=C(C)C(CO)(C)Cc2ccccc12", "source_fields": ["data/substitution_eval_set_v11.jsonl", "scripts/pimt_v11_build.py:EXTRA_MATERIALS"], "substantivity_log10_predicted": 1.3972252797361948, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": []}
{"aliases": ["HMPCC", "Lyral"], "cas": "31906-04-4", "descriptor_distribution": {"M": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.9166666666666666, "h_acceptors": 2.0, "h_donors": 1.0, "heavy_atoms": 14.0, "rotatable_bonds": 3.0, "tpsa": 37.3}, "log10_vapor_pressure_pa": null, "logp": 2.3987000000000007, "matched_description_terms_by_class": {"A": ["aldehydic"], "L": ["light floral"], "M": ["muguet"], "W": ["woody"]}, "molecular_weight": 198.30599999999995, "name": "Lyral / HMPCC", "odor_description": "floral muguet cyclamen rhubarb woody | floral muguet cyclamen rhubarb woody; IFF; Lyral; Soft delicate floral, lily, cyclamen, lilac note reminiscent of hydrocycitronellal; Extraordinary tenacity and diffusivity. A powerful blending agent giving richness throughout all dryout phases of a perfume composition; Takasago; Kovanol ≥98%; Sweet and floral; Indukern F&F; LYRAL; FLORAL, ALDEHYDIC, SWEET, LILAC; PerfumersWorld; soft delicate floral lily cyclamen note hydroxycitronellal delicately sweet-light-floral; Blends-well-with - Resinoids Styrax; Pell Wall Perfumes; Floral-muguet, aldehydic, powdery; Tocopherol", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1007971", "text": "floral muguet cyclamen rhubarb woody"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1007972.html", "text": "floral muguet cyclamen rhubarb woody; IFF; Lyral; Soft delicate floral, lily, cyclamen, lilac note reminiscent of hydrocycitronellal; Extraordinary tenacity and diffusivity. A powerful blending agent giving richness throughout all dryout phases of a perfume composition; Takasago; Kovanol ≥98%; Sweet and floral; Indukern F&F; LYRAL; FLORAL, ALDEHYDIC, SWEET, LILAC; PerfumersWorld; soft delicate floral lily cyclamen note hydroxycitronellal delicately sweet-light-floral; Blends-well-with - Resinoids Styrax; Pell Wall Perfumes; Floral-muguet, aldehydic, powdery; Tocopherol"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_31906-04-4", "smiles": "CC1CCC(C(C)(C)O)CC1CC=O", "source_fields": ["data/substitution_eval_set_v11.jsonl", "scripts/pimt_v11_build.py:EXTRA_MATERIALS"], "substantivity_log10_predicted": 1.6585012443829896, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": []}
{"boiling_point_k": 563.0, "cas": "32388-55-9", "descriptor_distribution": {"Q": 0.09090909090909091, "U": 0.18181818181818182, "W": 0.45454545454545453, "X": 0.18181818181818182, "Y": 0.09090909090909091}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8235294117647058, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 18.0, "rotatable_bonds": 1.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": -1.3010299956639813, "logp": 4.3742000000000045, "matched_description_terms_by_class": {"Q": ["resinous"], "U": ["leather", "leathery"], "W": ["cedar", "vetiver", "vetivert", "wood", "woody"], "X": ["musk", "musky"], "Y": ["mossy"]}, "molecular_weight": 246.4, "name": "Acetyl cedrene", "natural_synthetic": "unknown", "odor_description": "woody vetiver amber leather musk cedar | warm woody amber musk | woody; cedar; mossy; woody cedar mossy; IFF; Cedrafix; Woody, amber, leathery, vetivert. A very economical, substantive alternative to Methyl Cedryl Ketone. Very substantive on skin, fabric, hair and paper; Taytonn ASCC; Amber/ Ambery, Cedarwood/ Cedar, Leather/ Leathery, Vetivert, Woody | woody | A warm precious wood aroma with musky undertones. Long lasting and diffusive. Woody, Cedar, Leather, Dry | Warm, woody, cedarwood, resinous note with musk undertones. Long lasting | warm precious-wood musky amber-undertone Blends-well-with - +Kephalis +IsoESuper", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1026471", "text": "woody vetiver amber leather musk cedar"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1408441.html", "text": "warm woody amber musk"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1005881.html", "text": "woody; cedar; mossy; woody cedar mossy; IFF; Cedrafix; Woody, amber, leathery, vetivert. A very economical, substantive alternative to Methyl Cedryl Ketone. Very substantive on skin, fabric, hair and paper; Taytonn ASCC; Amber/ Ambery, Cedarwood/ Cedar, Leather/ Leathery, Vetivert, Woody"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1026471_html.html", "text": "woody"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1026471_html.html", "text": "A warm precious wood aroma with musky undertones. Long lasting and diffusive. Woody, Cedar, Leather, Dry"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1026471_html.html", "text": "Warm, woody, cedarwood, resinous note with musk undertones. Long lasting"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1026471_html.html", "text": "warm precious-wood musky amber-undertone Blends-well-with - +Kephalis +IsoESuper"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_32388-55-9", "smiles": "CC1CCC2C13CC(C2(C)C)C(=C(C3)C(=O)C)C", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.6802254282624638, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.05}
{"boiling_point_k": null, "cas": "328-50-7", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.4, "h_acceptors": 3.0, "h_donors": 2.0, "heavy_atoms": 10.0, "rotatable_bonds": 4.0, "tpsa": 91.67}, "log10_vapor_pressure_pa": null, "logp": -0.49509999999999993, "matched_description_terms_by_class": {}, "molecular_weight": 146.09799999999998, "name": "2-Oxopentanedioic acid", "natural_synthetic": "unknown", "odor_description": "odorless | odorless", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1048551", "text": "odorless"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1048551_html.html", "text": "odorless"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_328-50-7", "smiles": "O=C(O)CCC(=O)C(=O)O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4080938420835711, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": 558.65, "cas": "33704-61-9", "descriptor_distribution": {"A": 0.1, "F": 0.3, "K": 0.1, "S": 0.1, "W": 0.1, "X": 0.2, "Y": 0.1}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.7857142857142857, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 15.0, "rotatable_bonds": 0.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": -0.3979756222797316, "logp": 3.738100000000003, "matched_description_terms_by_class": {"A": ["clean"], "F": ["apple", "fruit", "fruity"], "K": ["pine"], "S": ["spicy"], "W": ["woody"], "X": ["musk", "musky"], "Y": ["earthy"]}, "molecular_weight": 206.32, "name": "Cashmeran", "natural_synthetic": "unknown", "odor_description": "at 10.00 % in dipropylene glycol. rich spicy musk woody clean Luebke, William | rich spicy musk woody clean | rich spicy musk woody clean; IFF; Cashmeran; Diffusive, spicy, musk-like odor with strong floral reinforcement. Powdery, velvet nuance. Long lasting. Aromatic, apple, earthy, woody, red fruit, pine; Whilst analyzing impurities in a GC chromatogram a researcher at IFF got intrigued by a hydrocarbon. He started to manipulate it and when he decided to oxidize it, he obtained Cashmeran; Since the introduction of Cashmeran; its production process has been greatly improved. This allowed for an improved price performance ratio and has increased the versatility of Cashmeran; across end use applications; Moellhausen; CASHMERAN; diffusive, spicy, musk with strong floral note (sweet aromatic); PerfumersWorld; diffusive spicy musk strong floral woody sweet aromatic; Taytonn ASCC; Earthy, Floral, Fruity, Musk/ Musky, Pine, Powder/ Powdery, Spicy, Woody; Pell Wall Perfumes; Musk-like, spicy, floral, fruity, rich, musty Solvent; Description from IFF: “Diffusive, spicy, musk-like odor with strong floral reinforcement. Powdery, velvet nuance. Long lasting. Aromatic, apple, earthy, woody, red fruit, pine.”; He goes on to say that “it is interesting to note the effects of Cashmeran with subtle, fruit | musk | rich spicy musk woody clean", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "at 10.00 % in dipropylene glycol. rich spicy musk woody clean Luebke, William"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1024091", "text": "rich spicy musk woody clean"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1024092.html", "text": "rich spicy musk woody clean; IFF; Cashmeran; Diffusive, spicy, musk-like odor with strong floral reinforcement. Powdery, velvet nuance. Long lasting. Aromatic, apple, earthy, woody, red fruit, pine; Whilst analyzing impurities in a GC chromatogram a researcher at IFF got intrigued by a hydrocarbon. He started to manipulate it and when he decided to oxidize it, he obtained Cashmeran; Since the introduction of Cashmeran; its production process has been greatly improved. This allowed for an improved price performance ratio and has increased the versatility of Cashmeran; across end use applications; Moellhausen; CASHMERAN; diffusive, spicy, musk with strong floral note (sweet aromatic); PerfumersWorld; diffusive spicy musk strong floral woody sweet aromatic; Taytonn ASCC; Earthy, Floral, Fruity, Musk/ Musky, Pine, Powder/ Powdery, Spicy, Woody; Pell Wall Perfumes; Musk-like, spicy, floral, fruity, rich, musty Solvent; Description from IFF: “Diffusive, spicy, musk-like odor with strong floral reinforcement. Powdery, velvet nuance. Long lasting. Aromatic, apple, earthy, woody, red fruit, pine.”; He goes on to say that “it is interesting to note the effects of Cashmeran with subtle, fruit"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1024091_html.html", "text": "musk"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1024091_html.html", "text": "rich spicy musk woody clean"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_33704-61-9", "smiles": "CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.8005083423140649, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.39996719999999997}
{"boiling_point_k": 533.0, "cas": "43052-87-5", "descriptor_distribution": {"A": 0.08333333333333333, "B": 0.16666666666666666, "C": 0.08333333333333333, "F": 0.25, "G": 0.08333333333333333, "H": 0.08333333333333333, "R": 0.08333333333333333, "S": 0.08333333333333333, "W": 0.08333333333333333}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6153846153846154, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 14.0, "rotatable_bonds": 3.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": -1.3010299956639813, "logp": 3.5141000000000027, "matched_description_terms_by_class": {"A": ["aldehydic"], "B": ["mint", "minty"], "C": ["citrus"], "F": ["apple", "berry", "fruity"], "G": ["green"], "H": ["herbal"], "R": ["rose"], "S": ["spicy"], "W": ["woody"]}, "molecular_weight": 192.3, "name": "DTXSID90880772", "natural_synthetic": "unknown", "odor_description": "sweet floral metallic fruity apple spicy plum minty | Sweet, fruity, floral woody with a green berry nuance | floral rose apple fruity black currant; sweet; fruity; floral; woody; green; berry; Sweet, fruity, floral woody with a green berry nuance; Very diffusive and distinctive floral fruity note. DAMASCONE ALPHA is a very complex odour of rose, apple, blackcurrant and mint with a rich plum undertone; DAMASCONE ALPHA is normally used to give unique effects; Excellent results can be obtained with aldehydic, floral, woody, herbal; citrus and fruity notes; A version without stabilizer is available under reference DAMASCONE; ALPHA FAB 937471; Bedoukian Research; alpha-DAMASCONE Min. 90.0% (sum of isomers); Diffusive fruity-floral containing rose and green apple notes; Used to add a sweet floral woody odor with green berry undertones; sweet floral metallic fruity apple spicy plum minty; Indukern F&F; DAMASCONE ALPHA EXTRA; FRUITY, FLORAL, ROSE, APPLE; Pell Wall Perfumes; Damascone Alpha; Floral, rose, apple, fruity-plum, blackcurrant, mint. Diffusive; Unique and sophisticated floral fruity note with a delicate and natural rose character. Complex apple note, mint and blackcurrant with plum undertones | floral | sweet floral metallic fruity apple spicy plum minty | Sweet, fruity, floral woody with a green berry nuance", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1418831", "text": "sweet floral metallic fruity apple spicy plum minty"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1418831", "text": "Sweet, fruity, floral woody with a green berry nuance"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1006041.html", "text": "floral rose apple fruity black currant; sweet; fruity; floral; woody; green; berry; Sweet, fruity, floral woody with a green berry nuance; Very diffusive and distinctive floral fruity note. DAMASCONE ALPHA is a very complex odour of rose, apple, blackcurrant and mint with a rich plum undertone; DAMASCONE ALPHA is normally used to give unique effects; Excellent results can be obtained with aldehydic, floral, woody, herbal; citrus and fruity notes; A version without stabilizer is available under reference DAMASCONE; ALPHA FAB 937471; Bedoukian Research; alpha-DAMASCONE Min. 90.0% (sum of isomers); Diffusive fruity-floral containing rose and green apple notes; Used to add a sweet floral woody odor with green berry undertones; sweet floral metallic fruity apple spicy plum minty; Indukern F&F; DAMASCONE ALPHA EXTRA; FRUITY, FLORAL, ROSE, APPLE; Pell Wall Perfumes; Damascone Alpha; Floral, rose, apple, fruity-plum, blackcurrant, mint. Diffusive; Unique and sophisticated floral fruity note with a delicate and natural rose character. Complex apple note, mint and blackcurrant with plum undertones"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1418831_html.html", "text": "floral"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1418831_html.html", "text": "sweet floral metallic fruity apple spicy plum minty"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1418831_html.html", "text": "Sweet, fruity, floral woody with a green berry nuance"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_43052-87-5", "smiles": "CC1=CCCC(C1C(=O)CC=C)(C)C", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4654063338504189, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.05}
{"aliases": ["Farnesol"], "boiling_point_k": 556.65, "cas": "4602-84-0", "descriptor_distribution": {"A": 0.16666666666666666, "C": 0.08333333333333333, "F": 0.3333333333333333, "G": 0.08333333333333333, "M": 0.16666666666666666, "Q": 0.08333333333333333, "S": 0.08333333333333333}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 16.0, "rotatable_bonds": 7.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": -1.306895152932399, "logp": 4.3979000000000035, "matched_description_terms_by_class": {"A": ["aldehydic", "waxy"], "C": ["orange"], "F": ["apricot", "fruity", "peach", "pear"], "G": ["green"], "M": ["lily of the valley", "muguet"], "Q": ["balsam"], "S": ["clove"]}, "molecular_weight": 222.37, "name": "farnesol", "natural_synthetic": "unknown", "odor_description": "mild fresh sweet linden floral angelica | floral green muguet lily magnolia linden flower grape fruity; Takasago International Corp; Floral, Green | waxy aldehydic | mild fresh sweet linden floral angelica; A delicate, fresh, green muguet note; anise; apricot; balsam; clove; grapefruit; oily; orange; floral; peach; pear; Symrise; Farnesol special; very mild and delicate green floral odor with typical lily of the valley character; Stable in: body lotion (very good), shampoo (good), soap (good), ap roll-on (poor), powder (poor), cleaner citric (poor), cleaner apc (very good), bleach (poor); characteristic; Farnesol is a nature identical deodorizing agent that has specific anti-bacterial activity against grampositive microbes responsible for body odor | floral", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1005091", "text": "mild fresh sweet linden floral angelica"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1040231.html", "text": "floral green muguet lily magnolia linden flower grape fruity; Takasago International Corp; Floral, Green"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1057431.html", "text": "waxy aldehydic"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1005092.html", "text": "mild fresh sweet linden floral angelica; A delicate, fresh, green muguet note; anise; apricot; balsam; clove; grapefruit; oily; orange; floral; peach; pear; Symrise; Farnesol special; very mild and delicate green floral odor with typical lily of the valley character; Stable in: body lotion (very good), shampoo (good), soap (good), ap roll-on (poor), powder (poor), cleaner citric (poor), cleaner apc (very good), bleach (poor); characteristic; Farnesol is a nature identical deodorizing agent that has specific anti-bacterial activity against grampositive microbes responsible for body odor"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1005091_html.html", "text": "floral"}], "pimt_version": "v11", "poucher_tier": "base", "profile_id": "v11_cas_4602-84-0", "smiles": "CC(=CCCC(=CCCC(=CCO)C)C)C", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.5369997833478048, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.04932928799999999}
{"aliases": ["Cedrene"], "boiling_point_k": null, "cas": "469-01-2", "descriptor_distribution": {"B": 0.3333333333333333, "G": 0.3333333333333333, "W": 0.3333333333333333}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.875, "h_acceptors": 0.0, "h_donors": 0.0, "heavy_atoms": 16.0, "rotatable_bonds": 0.0, "tpsa": 0.0}, "log10_vapor_pressure_pa": null, "logp": 4.661000000000004, "matched_description_terms_by_class": {"B": ["camphoraceous"], "G": ["green"], "W": ["woody"]}, "molecular_weight": 218.38399999999996, "name": "Cedrene", "natural_synthetic": "unknown", "odor_description": "This sesquiterpene. Woody-camphoraceous, somewhat dry and green odor, reminiscent of CedarWood (American) | cedarwood; woody; cedarwood woody | woody", "odor_descriptions": [{"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 693, "text": "This sesquiterpene. Woody-camphoraceous, somewhat dry and green odor, reminiscent of CedarWood (American)"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1104851.html", "text": "cedarwood; woody; cedarwood woody"}, {"join_method": "page-title-unique-exact-normalized-name", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1104851_html.html", "text": "woody"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_469-01-2", "smiles": "CC1=CCC2C(C1)CC1C(C)CCC1C2C", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.6710577651159717, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"aliases": ["Evernyl", "Veramoss"], "cas": "4707-47-5", "descriptor_distribution": {"F": 0.1111111111111111, "H": 0.1111111111111111, "P": 0.1111111111111111, "W": 0.1111111111111111, "X": 0.1111111111111111, "Y": 0.4444444444444444}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.3, "h_acceptors": 4.0, "h_donors": 2.0, "heavy_atoms": 14.0, "rotatable_bonds": 1.0, "tpsa": 66.76}, "log10_vapor_pressure_pa": null, "logp": 1.5012399999999997, "matched_description_terms_by_class": {"F": ["fruity"], "H": ["herbaceous"], "P": ["phenolic"], "W": ["woody"], "X": ["musk"], "Y": ["earthy", "moss", "mossy", "oakmoss"]}, "molecular_weight": 196.202, "name": "Veramoss / Evernyl", "odor_description": "mossy oakmoss woody phenolic earthy | mossy oakmoss woody phenolic earthy; Oakmoss, soft woody, phenolic, earthy; Moellhausen; EVERNILOX; oak musk; ; taste: woody, herbaceous, fruity; Pell Wall Perfumes; Evernyl; mossy oakmoss; Evernyl Veramoss is a very useful material. Must always a place for every Apprentice Perfumer and beyond. Remember truly natural Oak Moss. But it is always a synthetic and will never have that softness diffusive at the Oak of Mother Nature", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1023371", "text": "mossy oakmoss woody phenolic earthy"}, {"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1023372.html", "text": "mossy oakmoss woody phenolic earthy; Oakmoss, soft woody, phenolic, earthy; Moellhausen; EVERNILOX; oak musk; ; taste: woody, herbaceous, fruity; Pell Wall Perfumes; Evernyl; mossy oakmoss; Evernyl Veramoss is a very useful material. Must always a place for every Apprentice Perfumer and beyond. Remember truly natural Oak Moss. But it is always a synthetic and will never have that softness diffusive at the Oak of Mother Nature"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_4707-47-5", "smiles": "COC(=O)c1c(C)cc(O)c(C)c1O", "source_fields": ["data/substitution_eval_set_v11.jsonl", "scripts/pimt_v11_build.py:EXTRA_MATERIALS"], "substantivity_log10_predicted": 1.7707364548808913, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": []}
{"boiling_point_k": null, "cas": "501-52-0", "descriptor_distribution": {"A": 0.25, "R": 0.25, "S": 0.25, "X": 0.25}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.2222222222222222, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 11.0, "rotatable_bonds": 3.0, "tpsa": 37.3}, "log10_vapor_pressure_pa": null, "logp": 1.7038, "matched_description_terms_by_class": {"A": ["fatty"], "R": ["rose"], "S": ["cinnamon"], "X": ["musk"]}, "molecular_weight": 150.177, "name": "hydrocinnamic acid", "natural_synthetic": "unknown", "odor_description": "sweet fatty rose musk cinnamon | floral | sweet fatty rose musk cinnamon", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1020511", "text": "sweet fatty rose musk cinnamon"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1020511_html.html", "text": "floral"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1020511_html.html", "text": "sweet fatty rose musk cinnamon"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_501-52-0", "smiles": "O=C(O)CCc1ccccc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.2794554534194995, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "513-86-0", "descriptor_distribution": {"A": 0.1, "D": 0.5, "G": 0.1, "V": 0.3}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.75, "h_acceptors": 2.0, "h_donors": 1.0, "heavy_atoms": 6.0, "rotatable_bonds": 1.0, "tpsa": 37.3}, "log10_vapor_pressure_pa": null, "logp": -0.043800000000000006, "matched_description_terms_by_class": {"A": ["fatty"], "D": ["butter", "buttery", "creamy", "dairy", "milky"], "G": ["green"], "V": ["caramel", "caramellic", "vanilla"]}, "molecular_weight": 88.106, "name": "acetoin", "natural_synthetic": "unknown", "odor_description": "sweet buttery creamy dairy milky fatty | sweet buttery creamy dairy milky fatty; Dairy, butter, milk, yogurt; PerfumersWorld; Acetoin; sweet carmal creamy green butter dairy milk fatty buttery creamy sour fatty vanilla; Taytonn ASCC; Buttery, Caramellic/ Caramel, Creamy, Dairy Products; Lluch Essence; ACETOIN; CREAMY, SWEET, FATTY | buttery | sweet buttery creamy dairy milky fatty | Dairy, butter, milk, yogurt | sweet carmal creamy green butter dairy milk fatty buttery creamy sour fatty vanilla | Buttery, Caramellic/ Caramel, Creamy, Dairy Products | CREAMY, SWEET, FATTY", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1007331", "text": "sweet buttery creamy dairy milky fatty"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1007331.html", "text": "sweet buttery creamy dairy milky fatty; Dairy, butter, milk, yogurt; PerfumersWorld; Acetoin; sweet carmal creamy green butter dairy milk fatty buttery creamy sour fatty vanilla; Taytonn ASCC; Buttery, Caramellic/ Caramel, Creamy, Dairy Products; Lluch Essence; ACETOIN; CREAMY, SWEET, FATTY"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1007331_html.html", "text": "buttery"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1007331_html.html", "text": "sweet buttery creamy dairy milky fatty"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1007331_html.html", "text": "Dairy, butter, milk, yogurt"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1007331_html.html", "text": "sweet carmal creamy green butter dairy milk fatty buttery creamy sour fatty vanilla"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1007331_html.html", "text": "Buttery, Caramellic/ Caramel, Creamy, Dairy Products"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1007331_html.html", "text": "CREAMY, SWEET, FATTY"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_513-86-0", "smiles": "CC(=O)C(C)O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.520077149131313, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": 543.0, "cas": "515-03-7", "descriptor_distribution": {"C": 0.125, "H": 0.125, "L": 0.125, "M": 0.125, "Q": 0.25, "R": 0.125, "W": 0.125}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.9, "h_acceptors": 2.0, "h_donors": 2.0, "heavy_atoms": 22.0, "rotatable_bonds": 4.0, "tpsa": 40.46}, "log10_vapor_pressure_pa": -3.0, "logp": 4.697200000000004, "matched_description_terms_by_class": {"C": ["bergamot"], "H": ["sage"], "L": ["linalool"], "M": ["muguet"], "Q": ["balsam", "balsamic"], "R": ["rose"], "W": ["woody"]}, "molecular_weight": 308.5, "name": "Sclareol", "natural_synthetic": "unknown", "odor_description": "sweet balsam clary amber woody weedy | Slightly bitter | floral; sage clary sage; bois de rose; bergamot; natural; floral clary sage bois de rose bergamot natural; Firmenich; SCLAREOLATE; for fragrance; White floral, clary sage note between Linalol and Linalylacetate, very natural; A white floral, clary sage, non-allergen muguet note; Can be used like Linalol, Dihydromyrcenol, Coranol from low dosages; to very high dosages; Pell Wall Perfumes; Sclareolate; clary sage, floral, fresh, linalool; Firmenich describe it like this:; “Odor: White floral, clary sage note between Linalol and Linalylacetate, very natural; Use: A white floral, clary sage, non-allergen muguet note. Can be used like Linalol, Dihydromyrcenol, Coranol from low dosages to very high dosages.”; This versatile product is stable in most media including candles and is generally very easy to use | balsamic", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1018631", "text": "sweet balsam clary amber woody weedy"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 2836, "text": "Slightly bitter"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1375031.html", "text": "floral; sage clary sage; bois de rose; bergamot; natural; floral clary sage bois de rose bergamot natural; Firmenich; SCLAREOLATE; for fragrance; White floral, clary sage note between Linalol and Linalylacetate, very natural; A white floral, clary sage, non-allergen muguet note; Can be used like Linalol, Dihydromyrcenol, Coranol from low dosages; to very high dosages; Pell Wall Perfumes; Sclareolate; clary sage, floral, fresh, linalool; Firmenich describe it like this:; “Odor: White floral, clary sage note between Linalol and Linalylacetate, very natural; Use: A white floral, clary sage, non-allergen muguet note. Can be used like Linalol, Dihydromyrcenol, Coranol from low dosages to very high dosages.”; This versatile product is stable in most media including candles and is generally very easy to use"}, {"join_method": "page-title-unique-exact-normalized-name", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1018631_html.html", "text": "balsamic"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_515-03-7", "smiles": "CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.6468591357665334, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.001}
{"boiling_point_k": 543.0, "cas": "515-69-5", "descriptor_distribution": {"A": 0.5, "Q": 0.5}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.7333333333333333, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 16.0, "rotatable_bonds": 4.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": -3.0, "logp": 4.230200000000004, "matched_description_terms_by_class": {"A": ["clean"], "Q": ["balsamic"]}, "molecular_weight": 222.37, "name": "Bisabolol", "natural_synthetic": "unknown", "odor_description": "mild floral peppery balsamic clean | Although. Sweet and very mild, delicately floral odor | floral", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1042821", "text": "mild floral peppery balsamic clean"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 349, "text": "Although. Sweet and very mild, delicately floral odor"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1042821_html.html", "text": "floral"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_515-69-5", "smiles": "CC1=CCC(CC1)C(C)(CCC=C(C)C)O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4973942299478393, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.001}
{"aliases": ["Citral", "Citral 10%"], "boiling_point_k": 501.65, "cas": "5392-40-5", "descriptor_distribution": {"C": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.5, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 11.0, "rotatable_bonds": 4.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": 1.4259331186645872, "logp": 2.878000000000001, "matched_description_terms_by_class": {"A": ["aldehydic", "clean", "waxy"], "C": ["citrus", "citrus peel", "lemon", "lime"], "F": ["fruity"], "G": ["green", "leaf", "leafy"], "H": ["herb", "herbaceous", "herbal"], "Q": ["balsamic"], "R": ["rose", "rosy"], "S": ["cinnamon"], "W": ["woody"], "Y": ["earthy"]}, "molecular_weight": 152.23, "name": "Citral", "natural_synthetic": "unknown", "odor_description": "sharp lemon sweet Luebke, William | Fresh, juicy, lemon peel, with a sweet tangy green nuance | sharp lemon sweet | green floral citric lemon lime natural; green; citrus; lemon; lime; aldehydic; terpenic; Harsh green, citrus lemon-lime like with an aldehydic terpy nuance; Citrus, verbena note. Has a much milder but more natural lemon odor than Citral; Moellhausen; CITRAL DIMETHYL ACETAL; fresh citrusy; lemon-like, more natural lemon than citral; Clean, verbena, transparent with a green note of lime and leuzea | citrus; lemongrass; fruity; floral; rose; cinnamon; balsamic; citrus lemongrass fruity floral rose cinnamon balsamic; Harrmann & Reimer Corporation; Symrise; Citronitrile; citrus-like and fruity-floral with rosy and cinnamon nuances; Stable in: body lotion (excellent), shampoo (excellent), soap (good), ap roll-on (very good), powder (very good), cleaner citric (very good), cleaner apc (very good), bleach (poor); Lluch Essence; CITRONITRILE 94%; CITRIC, FRESH, LEMONGRASS | green fresh citrus lemon peel waxy; Harrmann & Reimer Corporation; sweet; citrus; green; floral; waxy; lemon peel; Sweet citrus, green, floral, waxy, lemon peel; Citrus, Lime, Lemon; Citrathal has a distinctive clean-fresh, lemon-lime character and is one of the more chemically stable citrus materials. Citrathal is available in three grades; PerfumersWorld; Citrathal; green fresh citrus lemon peel lemon lime lemon-balm green herb citrus-peel fresh Fine Fresh Citrusy; SRS Aromatics; CITRAL DIETHYL ACETAL; Sweet Citrus, Green, Floral, Waxy, Lemon Peel; Perfumery Laboratory; TSITRATAL; TECH Givaudan (Citrathal; TECH Givaudan); Clean, citrus scent with a touch of wax | sharp lemon sweet; Givaudan Corporation; fresh; juicy; lemon peel; sweet; tart; green; Fresh, juicy, lemon peel, with a sweet tangy green nuance; intensive, fresh, lemon-like; Hesperidic, powerful, lemony; Citral Ex Lemon Natural; Prodasynth; CITRAL, NATURAL (EX-LITSEA) (> 95%); FRESH, LEMON PEEL | green aldehydic earthy woody herbal leaf; Moellhausen; isoCYCLOCITRAL; strongly, sharp leafy-herbal, citrusy notes; PerfumersWorld; IsoCyclocitral; sharp leafy-herbal citrusy; Taytonn ASCC; isoCyclocitral; Aldehydic/ Aldehyde, Green, Herbal/ Herbaceous, Leafy/ Leaf; Pell Wall Perfumes; Isocyclocitral; Green-leafy, green-stems, earthy-wet, sharp, lemony; Perfumery Laboratory; IZOTSIKLOTSITRAL IFF (isoCYCLOCITRAL IFF); Green (leaves, stems), earthy, humid, hot, lemon flavor tint | citrus", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "sharp lemon sweet Luebke, William"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1003432", "text": "Fresh, juicy, lemon peel, with a sweet tangy green nuance"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1003431", "text": "sharp lemon sweet"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1003452.html", "text": "green floral citric lemon lime natural; green; citrus; lemon; lime; aldehydic; terpenic; Harsh green, citrus lemon-lime like with an aldehydic terpy nuance; Citrus, verbena note. Has a much milder but more natural lemon odor than Citral; Moellhausen; CITRAL DIMETHYL ACETAL; fresh citrusy; lemon-like, more natural lemon than citral; Clean, verbena, transparent with a green note of lime and leuzea"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1230781.html", "text": "citrus; lemongrass; fruity; floral; rose; cinnamon; balsamic; citrus lemongrass fruity floral rose cinnamon balsamic; Harrmann & Reimer Corporation; Symrise; Citronitrile; citrus-like and fruity-floral with rosy and cinnamon nuances; Stable in: body lotion (excellent), shampoo (excellent), soap (good), ap roll-on (very good), powder (very good), cleaner citric (very good), cleaner apc (very good), bleach (poor); Lluch Essence; CITRONITRILE 94%; CITRIC, FRESH, LEMONGRASS"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1002571.html", "text": "green fresh citrus lemon peel waxy; Harrmann & Reimer Corporation; sweet; citrus; green; floral; waxy; lemon peel; Sweet citrus, green, floral, waxy, lemon peel; Citrus, Lime, Lemon; Citrathal has a distinctive clean-fresh, lemon-lime character and is one of the more chemically stable citrus materials. Citrathal is available in three grades; PerfumersWorld; Citrathal; green fresh citrus lemon peel lemon lime lemon-balm green herb citrus-peel fresh Fine Fresh Citrusy; SRS Aromatics; CITRAL DIETHYL ACETAL; Sweet Citrus, Green, Floral, Waxy, Lemon Peel; Perfumery Laboratory; TSITRATAL; TECH Givaudan (Citrathal; TECH Givaudan); Clean, citrus scent with a touch of wax"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1003432.html", "text": "sharp lemon sweet; Givaudan Corporation; fresh; juicy; lemon peel; sweet; tart; green; Fresh, juicy, lemon peel, with a sweet tangy green nuance; intensive, fresh, lemon-like; Hesperidic, powerful, lemony; Citral Ex Lemon Natural; Prodasynth; CITRAL, NATURAL (EX-LITSEA) (> 95%); FRESH, LEMON PEEL"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1020591.html", "text": "green aldehydic earthy woody herbal leaf; Moellhausen; isoCYCLOCITRAL; strongly, sharp leafy-herbal, citrusy notes; PerfumersWorld; IsoCyclocitral; sharp leafy-herbal citrusy; Taytonn ASCC; isoCyclocitral; Aldehydic/ Aldehyde, Green, Herbal/ Herbaceous, Leafy/ Leaf; Pell Wall Perfumes; Isocyclocitral; Green-leafy, green-stems, earthy-wet, sharp, lemony; Perfumery Laboratory; IZOTSIKLOTSITRAL IFF (isoCYCLOCITRAL IFF); Green (leaves, stems), earthy, humid, hot, lemon flavor tint"}, {"join_method": "page-title-unique-exact-normalized-name", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1331191_html.html", "text": "citrus"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_5392-40-5", "smiles": "CC(=CCCC(=CC=O)C)C", "source_fields": ["data/aroma_chemicals.jsonl", "data/substitution_eval_set_v11.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.3165130983956683, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 26.664479999999998}
{"boiling_point_k": 600.0, "cas": "541-91-3", "descriptor_distribution": {"A": 0.2857142857142857, "D": 0.14285714285714285, "U": 0.2857142857142857, "X": 0.2857142857142857}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.9375, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 17.0, "rotatable_bonds": 0.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": -1.6989700043360187, "logp": 5.276500000000005, "matched_description_terms_by_class": {"A": ["fatty", "soapy"], "D": ["cream"], "U": ["animal", "animalic"], "X": ["musk", "musky"]}, "molecular_weight": 238.41, "name": "3-Methylcyclopentadecanone", "natural_synthetic": "unknown", "odor_description": "sweet fragrant perfume, musky with floral and soapy shaving cream like nuances | sweet musk animal powdery fatty natural | musk | sweet musk animal powdery fatty natural | Soft, sweet, musky with animalic tonalities | trong aroma of Thonky musk, which has good diffusion | musk animal powdery", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1025391", "text": "sweet fragrant perfume, musky with floral and soapy shaving cream like nuances"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1025391", "text": "sweet musk animal powdery fatty natural"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1025391_html.html", "text": "musk"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1025391_html.html", "text": "sweet musk animal powdery fatty natural"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1025391_html.html", "text": "Soft, sweet, musky with animalic tonalities"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1025391_html.html", "text": "trong aroma of Thonky musk, which has good diffusion"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1025391_html.html", "text": "musk animal powdery"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_541-91-3", "smiles": "CC1CCCCCCCCCCCCC(=O)C1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.7917040881760316, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.02}
{"aliases": ["Iso E Super", "OTNE", "Iso E Super / OTNE"], "boiling_point_k": null, "cas": "54452-50-3", "descriptor_distribution": {"I": 0.2222222222222222, "P": 0.1111111111111111, "U": 0.1111111111111111, "W": 0.4444444444444444, "Y": 0.1111111111111111}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.9285714285714286, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 15.0, "rotatable_bonds": 4.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 3.919900000000003, "matched_description_terms_by_class": {"I": ["ionone", "violet"], "P": ["phenolic"], "U": ["ambergris"], "W": ["cedar", "vetiver", "wood", "woody"], "Y": ["earthy"]}, "molecular_weight": 210.361, "name": "Iso E Super (OTNE)", "natural_synthetic": "unknown", "odor_description": "woody dry ambergris cedar old wood ketonic phenolic; IFF; Iso E Super; Woody, Floral, Ambergris; RECOMMENDED USES: Fine fragrance, personal care, fabric care, home care; Takasago; Orbitone; Biobased 74%; Woody, Ambergris, Floral, Violet; Timbersilk™; Smooth, warm, woody, amber note. Powerful yet silky soft. Used to impart fullness and subtle strength to fragrances; Recommended Uses: Fine fragrance, personal care, fabric care, home care; PerfumersWorld; woody amber note velvety slightly-vetiver earthy; Blends-well-with - +Methyl-ionone Musks Kephalis; Taytonn; Amber/ Ambery, Ambergris, Floral, Woody; Pell Wall Perfumes; Velvety, woody, dry, ambergris, old-wood, lemony; Sylvamber; Velvety, ambergris, woody, dry, old-wood, lemony; Timbersilk; Amber, velvety, woody, dry | woody dry ambergris cedar old wood ketonic phenolic; IFF; Iso E Super; Woody, Floral, Ambergris; RECOMMENDED USES: Fine fragrance, personal care, fabric care, home care; Takasago; Orbitone; Biobased 74%; Woody, Ambergris, Floral, Violet; Timbersilk™; Smooth, warm, woody, amber note. Powerful yet silky soft. Used to impart fullness and subtle strength to fragrances; Recommended Uses: Fine fragrance, personal care, fabric care, home care; PerfumersWorld; woody amber note velvety slightly-vetiver earthy; Blends-well-with - +Methyl-ionone Musks Kephalis; Taytonn ASCC; Amber/ Ambery, Ambergris, Floral, Woody; Pell Wall Perfumes; Velvety, woody, dry, ambergris, old-wood, lemony; Sylvamber; Velvety, ambergris, woody, dry, old-wood, lemony; Timbersilk; Amber, velvety, woody, dry", "odor_descriptions": [{"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1020612.html", "text": "woody dry ambergris cedar old wood ketonic phenolic; IFF; Iso E Super; Woody, Floral, Ambergris; RECOMMENDED USES: Fine fragrance, personal care, fabric care, home care; Takasago; Orbitone; Biobased 74%; Woody, Ambergris, Floral, Violet; Timbersilk™; Smooth, warm, woody, amber note. Powerful yet silky soft. Used to impart fullness and subtle strength to fragrances; Recommended Uses: Fine fragrance, personal care, fabric care, home care; PerfumersWorld; woody amber note velvety slightly-vetiver earthy; Blends-well-with - +Methyl-ionone Musks Kephalis; Taytonn; Amber/ Ambery, Ambergris, Floral, Woody; Pell Wall Perfumes; Velvety, woody, dry, ambergris, old-wood, lemony; Sylvamber; Velvety, ambergris, woody, dry, old-wood, lemony; Timbersilk; Amber, velvety, woody, dry"}, {"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1020611.html", "text": "woody dry ambergris cedar old wood ketonic phenolic; IFF; Iso E Super; Woody, Floral, Ambergris; RECOMMENDED USES: Fine fragrance, personal care, fabric care, home care; Takasago; Orbitone; Biobased 74%; Woody, Ambergris, Floral, Violet; Timbersilk™; Smooth, warm, woody, amber note. Powerful yet silky soft. Used to impart fullness and subtle strength to fragrances; Recommended Uses: Fine fragrance, personal care, fabric care, home care; PerfumersWorld; woody amber note velvety slightly-vetiver earthy; Blends-well-with - +Methyl-ionone Musks Kephalis; Taytonn ASCC; Amber/ Ambery, Ambergris, Floral, Woody; Pell Wall Perfumes; Velvety, woody, dry, ambergris, old-wood, lemony; Sylvamber; Velvety, ambergris, woody, dry, old-wood, lemony; Timbersilk; Amber, velvety, woody, dry"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_54452-50-3", "smiles": "CC(C=O)CC1CC(C)CCC1C(C)C", "source_fields": ["data/aroma_chemicals.jsonl", "data/substitution_eval_set_v11.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.7687510683883427, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": 573.0, "cas": "54464-57-2", "descriptor_distribution": {"F": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8125, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 17.0, "rotatable_bonds": 1.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": -2.0, "logp": 4.518300000000004, "matched_description_terms_by_class": {"H": ["herbal"], "I": ["ionone"], "P": ["honey", "phenolic"], "U": ["ambergris"], "W": ["cedar", "vetiver", "wood", "woody"], "Y": ["earthy"]}, "molecular_weight": 234.38, "name": "1-(1,2,3,4,5,6,7,8-Octahydro-2,3,8,8-tetramethyl-2-naphthalenyl)ethanone", "natural_synthetic": "unknown", "odor_description": "woody dry ambergris cedar old wood ketonic phenolic | woody old wood amber tobacco hot herbal; Givaudan; Kephalis; Rich, Warm, Woody, Ambery, Tobacco; PerfumersWorld; woody herbal character somewhat reminiscent of honey; Blends-well-with - +iso-E-Super; Pell Wall Perfumes; The Scent and Chemistry authors point out that Kephalis, just like Cashmeran, is often a key component of synthetic reconstructions of agarwood | woody | Smooth, warm, woody, amber note. Powerful yet silky soft. Used to impart fullness and subtle strength to fragrances Recommended Uses: Fine fragrance, personal care, fabric care, home care | woody amber note velvety slightly-vetiver earthy Blends-well-with - +Methyl-ionone Musks Kephalis | Amber/ Ambery, Ambergris, Floral, Woody", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1020611", "text": "woody dry ambergris cedar old wood ketonic phenolic"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1033131.html", "text": "woody old wood amber tobacco hot herbal; Givaudan; Kephalis; Rich, Warm, Woody, Ambery, Tobacco; PerfumersWorld; woody herbal character somewhat reminiscent of honey; Blends-well-with - +iso-E-Super; Pell Wall Perfumes; The Scent and Chemistry authors point out that Kephalis, just like Cashmeran, is often a key component of synthetic reconstructions of agarwood"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1020611_html.html", "text": "woody"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1020611_html.html", "text": "Smooth, warm, woody, amber note. Powerful yet silky soft. Used to impart fullness and subtle strength to fragrances Recommended Uses: Fine fragrance, personal care, fabric care, home care"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1020611_html.html", "text": "woody amber note velvety slightly-vetiver earthy Blends-well-with - +Methyl-ionone Musks Kephalis"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1020611_html.html", "text": "Amber/ Ambery, Ambergris, Floral, Woody"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_54464-57-2", "smiles": "CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.7353181908066269, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.01}
{"aliases": [], "cas": "5462-06-6", "descriptor_distribution": {"G": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.3, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 12.0, "rotatable_bonds": 4.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 1.8267, "matched_description_terms_by_class": {"G": ["green"]}, "molecular_weight": 164.204, "name": "Canthoxal", "odor_description": "sweet aniseed basil fennel raspberry green", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1023691", "text": "sweet aniseed basil fennel raspberry green"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_5462-06-6", "smiles": "COc1ccc(CCC=O)cc1", "source_fields": ["data/substitution_eval_set_v11.jsonl", "scripts/pimt_v11_build.py:EXTRA_MATERIALS"], "substantivity_log10_predicted": 1.6803066553183896, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": []}
{"boiling_point_k": null, "cas": "56-12-2", "descriptor_distribution": {"E": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.75, "h_acceptors": 2.0, "h_donors": 2.0, "heavy_atoms": 7.0, "rotatable_bonds": 3.0, "tpsa": 63.32000000000001}, "log10_vapor_pressure_pa": null, "logp": -0.19009999999999982, "matched_description_terms_by_class": {"E": ["meaty"]}, "molecular_weight": 103.12100000000001, "name": "gamma-aminobutyric acid", "natural_synthetic": "unknown", "odor_description": "savory meaty | meaty | savory meaty", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1198861", "text": "savory meaty"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1198861_html.html", "text": "meaty"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1198861_html.html", "text": "savory meaty"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_56-12-2", "smiles": "NCCCC(=O)O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.564940273229754, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"aliases": [], "cas": "59-02-9", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 28.0, "rotatable_bonds": 12.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": null, "logp": 8.392900000000006, "matched_description_terms_by_class": {}, "molecular_weight": 392.7120000000002, "name": "Tocopherol", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_59-02-9", "smiles": "CC(C)CCCC(C)CCCC(C)CCCC1CCC2(C)C1CCC(C)(O)C2", "source_fields": ["data/substitution_eval_set_v11.jsonl", "scripts/pimt_v11_build.py:EXTRA_MATERIALS"], "substantivity_log10_predicted": 1.5303514229886954, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": []}
{"aliases": ["Cedryl acetate"], "cas": "5986-38-9", "descriptor_distribution": {"C": 0.5, "U": 0.16666666666666666, "W": 0.16666666666666666, "Y": 0.16666666666666666}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.9285714285714286, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 16.0, "rotatable_bonds": 1.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 3.256300000000002, "matched_description_terms_by_class": {"C": ["citrus", "lemon", "lime"], "U": ["leathery"], "W": ["woody"], "Y": ["earthy"]}, "molecular_weight": 224.34399999999997, "name": "Cedryl acetate", "natural_synthetic": "unknown", "odor_description": "fresh citrus lemon lime cologne sweet mace | Woody, slightly leathery odor with a somewhat earthy undertone", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1020581", "text": "fresh citrus lemon lime cologne sweet mace"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 600, "text": "Woody, slightly leathery odor with a somewhat earthy undertone"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_5986-38-9", "smiles": "CC(=O)OC1C(C)C2CCC(C)C2C1(C)C", "source_fields": ["src/pino/materials.py"], "substantivity_log10_predicted": 1.4471917572278945, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": []}
{"boiling_point_k": 543.0, "cas": "5986-55-0", "descriptor_distribution": {"W": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 16.0, "rotatable_bonds": 0.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": -3.0, "logp": 3.609800000000003, "matched_description_terms_by_class": {"B": ["camphor"], "W": ["patchouli", "woody"], "Y": ["earthy"]}, "molecular_weight": 222.37, "name": "Patchouli alcohol", "natural_synthetic": "unknown", "odor_description": "patchouli earthy camphor powdery | woody", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1040361", "text": "patchouli earthy camphor powdery"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1040361_html.html", "text": "woody"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_5986-55-0", "smiles": "CC1CCC2(C(C3CCC2(C1C3)C)(C)C)O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.6117214345801674, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.001}
{"aliases": ["d-Limonene"], "boiling_point_k": 449.15, "cas": "5989-27-5", "descriptor_distribution": {"C": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6, "h_acceptors": 0.0, "h_donors": 0.0, "heavy_atoms": 10.0, "rotatable_bonds": 1.0, "tpsa": 0.0}, "log10_vapor_pressure_pa": 1.421568313262137, "logp": 3.308900000000002, "matched_description_terms_by_class": {"C": ["citrus", "lemon", "orange"], "E": ["celery"], "F": ["berry", "fruity"]}, "molecular_weight": 136.23, "name": "D-Limonene", "natural_synthetic": "unknown", "odor_description": "citrus orange fresh sweet Luebke, William | citrus orange fresh sweet | Sweet, citrus and peely | In detergent. Fresh, light and sweet citrusy odor with strong resemblance to Orange peel oil. Commercial grade d-Limonene may be redistilled “Citrus Terpenes” and will then carry more Orange-like odor than a highly purified Limonene. This hydrocarbon is used very extensively in perfume compositions as a refreshing topnote, particularly in the large-volume type of fragrances for household products, where the Citrus-odor is desirable or at least compatible with the product and the purpose. Combination antioxidants of Butylhydroxyanisole, Butyl hydroxytoluene and Citric acid as a synergist are effective at concentrations far below perceptible !evel and may prolong the life of odor-acceptable Monoterpenes from a few months up to more than one year under same conditions of storage | citrus orange fresh sweet; sweet; citrus; peely; Sweet, citrus and peely; citric, lively, nuances of tangerine, celery and lemon oil; harsh terpene citrusy fruity orange berry tarty Fresh light and sweet citrusy odor with strong resemblance to Orange peel oil; Blends-well-with - Citrus-notes Gums; Prodasynth; DISTILLED ORANGE (LIMONENE > 93%); ORANGE, FRESH, SWEET, CITRIC", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "citrus orange fresh sweet Luebke, William"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1013771", "text": "citrus orange fresh sweet"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1013771", "text": "Sweet, citrus and peely"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 1800, "text": "In detergent. Fresh, light and sweet citrusy odor with strong resemblance to Orange peel oil. Commercial grade d-Limonene may be redistilled “Citrus Terpenes” and will then carry more Orange-like odor than a highly purified Limonene. This hydrocarbon is used very extensively in perfume compositions as a refreshing topnote, particularly in the large-volume type of fragrances for household products, where the Citrus-odor is desirable or at least compatible with the product and the purpose. Combination antioxidants of Butylhydroxyanisole, Butyl hydroxytoluene and Citric acid as a synergist are effective at concentrations far below perceptible !evel and may prolong the life of odor-acceptable Monoterpenes from a few months up to more than one year under same conditions of storage"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1013771.html", "text": "citrus orange fresh sweet; sweet; citrus; peely; Sweet, citrus and peely; citric, lively, nuances of tangerine, celery and lemon oil; harsh terpene citrusy fruity orange berry tarty Fresh light and sweet citrusy odor with strong resemblance to Orange peel oil; Blends-well-with - Citrus-notes Gums; Prodasynth; DISTILLED ORANGE (LIMONENE > 93%); ORANGE, FRESH, SWEET, CITRIC"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_5989-27-5", "smiles": "CC1=CCC(CC1)C(=C)C", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 0.7279699967064137, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 26.3978352}
{"boiling_point_k": 488.0, "cas": "60-12-8", "descriptor_distribution": {"R": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.25, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 9.0, "rotatable_bonds": 2.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": 0.47712125471966244, "logp": 1.2213999999999998, "matched_description_terms_by_class": {"A": ["aldehydic"], "H": ["herbaceous"], "P": ["honey"], "Q": ["balsamic"], "R": ["rose", "rosy"], "Y": ["mossy"]}, "molecular_weight": 122.16, "name": "2-PHENYLETHANOL", "natural_synthetic": "unknown", "odor_description": "floral rose dried rose flower rose water | Sweet, floral, fresh and bready with a rosey honey nuance | However,. Mild and warm, Rose-honey-like odor of moderate to poor tenacity. Its low cost, versatility and general acceptability on odor, its excellent stabilit~ are factors speaking strongly in favor of this otherwise relatively weak odorant. However, its odor is clearly demonstrated in an experiment with an apparently weak crystalline ftxative/odorant, such as Trichloro methyl phenyl carbinyl acetate (Trirosol, Rosetone, etc.). With 5~0 of the crystalline material, Phenylethylalcohol will smell not only much more rosy, it will last much longer, and its “rough” topnotes are pleasantly subdued, it has “three dimensions” instead of two | floral rose dried rose flower rose water; sweet; floral; fresh; bready; rose; honey; Sweet, floral, fresh and bready with a rosey honey nuance; floral, like rose; sweet, fresh, aromatic; Floral-rose, fresh, rosewater, honey; Arctander writes fairly extensively about it: “This material enters perfume compositions at the rate of 5-10-20% or sometimes much more; Its low cost, versatility and general acceptability on odor, its excellent stability are factors speaking strongly in favor of this otherwise relatively weak odorant; But it is in the ‘everyday’ perfumery that the subject alcohol is most appreciated. It is almost never ‘out of place’ in a composition, be it floral, balsamic, Oriental, mossy, herbaceous or ‘modem-aldehydic’ | floral | Sweet, floral, fresh and bready with a rosey honey nuance | floral, like rose | sweet, fresh, aromatic", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1010051", "text": "floral rose dried rose flower rose water"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1010051", "text": "Sweet, floral, fresh and bready with a rosey honey nuance"}, {"join_method": "verified-cas-bridge", "source": "arctander", "source_ref": 2513, "text": "However,. Mild and warm, Rose-honey-like odor of moderate to poor tenacity. Its low cost, versatility and general acceptability on odor, its excellent stabilit~ are factors speaking strongly in favor of this otherwise relatively weak odorant. However, its odor is clearly demonstrated in an experiment with an apparently weak crystalline ftxative/odorant, such as Trichloro methyl phenyl carbinyl acetate (Trirosol, Rosetone, etc.). With 5~0 of the crystalline material, Phenylethylalcohol will smell not only much more rosy, it will last much longer, and its “rough” topnotes are pleasantly subdued, it has “three dimensions” instead of two"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1010052.html", "text": "floral rose dried rose flower rose water; sweet; floral; fresh; bready; rose; honey; Sweet, floral, fresh and bready with a rosey honey nuance; floral, like rose; sweet, fresh, aromatic; Floral-rose, fresh, rosewater, honey; Arctander writes fairly extensively about it: “This material enters perfume compositions at the rate of 5-10-20% or sometimes much more; Its low cost, versatility and general acceptability on odor, its excellent stability are factors speaking strongly in favor of this otherwise relatively weak odorant; But it is in the ‘everyday’ perfumery that the subject alcohol is most appreciated. It is almost never ‘out of place’ in a composition, be it floral, balsamic, Oriental, mossy, herbaceous or ‘modem-aldehydic’"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1010051_html.html", "text": "floral"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1010051_html.html", "text": "Sweet, floral, fresh and bready with a rosey honey nuance"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1010051_html.html", "text": "floral, like rose"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1010051_html.html", "text": "sweet, fresh, aromatic"}], "pimt_version": "v11", "poucher_tier": "mid", "profile_id": "v11_cas_60-12-8", "smiles": "C1=CC=C(C=C1)CCO", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 0.7324916340823834, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 3.0}
{"boiling_point_k": null, "cas": "60-35-5", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.5, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 4.0, "rotatable_bonds": 0.0, "tpsa": 43.09}, "log10_vapor_pressure_pa": null, "logp": -0.5084, "matched_description_terms_by_class": {}, "molecular_weight": 59.068, "name": "acetamide", "natural_synthetic": "unknown", "odor_description": "bland | bland", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1097381", "text": "bland"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1097381_html.html", "text": "bland"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_60-35-5", "smiles": "CC(N)=O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.520077149131313, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "600-18-0", "descriptor_distribution": {"D": 0.3333333333333333, "V": 0.6666666666666666}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.5, "h_acceptors": 2.0, "h_donors": 1.0, "heavy_atoms": 7.0, "rotatable_bonds": 2.0, "tpsa": 54.370000000000005}, "log10_vapor_pressure_pa": null, "logp": 0.05009999999999998, "matched_description_terms_by_class": {"D": ["creamy"], "V": ["caramel", "caramellic"]}, "molecular_weight": 102.08899999999998, "name": "2-oxobutanoic acid", "natural_synthetic": "unknown", "odor_description": "sweet brown caramel creamy lactonic | Sweet, brown, caramellic, creamy with lactonic nuances | caramellic | sweet brown caramel creamy lactonic | Sweet, brown, caramellic, creamy with lactonic nuances", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1037661", "text": "sweet brown caramel creamy lactonic"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1037661", "text": "Sweet, brown, caramellic, creamy with lactonic nuances"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1037661_html.html", "text": "caramellic"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1037661_html.html", "text": "sweet brown caramel creamy lactonic"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1037661_html.html", "text": "Sweet, brown, caramellic, creamy with lactonic nuances"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_600-18-0", "smiles": "CCC(=O)C(=O)O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5213585246493728, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": 503.0, "cas": "624-15-7", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 11.0, "rotatable_bonds": 4.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": 0.17609125905568124, "logp": 2.671400000000001, "matched_description_terms_by_class": {}, "molecular_weight": 154.25, "name": "GERANIOL", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_624-15-7", "smiles": "CC(=CCCC(=CCO)C)C", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 0.8756551618188075, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 1.5}
{"boiling_point_k": 533.0, "cas": "6259-76-3", "descriptor_distribution": {"A": 0.07692307692307693, "F": 0.07692307692307693, "G": 0.07692307692307693, "H": 0.15384615384615385, "J": 0.07692307692307693, "N": 0.07692307692307693, "O": 0.07692307692307693, "P": 0.07692307692307693, "Q": 0.15384615384615385, "S": 0.15384615384615385}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.46153846153846156, "h_acceptors": 3.0, "h_donors": 1.0, "heavy_atoms": 16.0, "rotatable_bonds": 6.0, "tpsa": 46.53}, "log10_vapor_pressure_pa": -1.3010299956639813, "logp": 3.129300000000002, "matched_description_terms_by_class": {"A": ["waxy"], "F": ["fruity"], "G": ["green"], "H": ["herbaceous", "herbal"], "J": ["jasmin"], "N": ["ylang"], "O": ["orchid"], "P": ["medicinal"], "Q": ["balsam", "balsamic"], "S": ["clove", "spicy"]}, "molecular_weight": 222.28, "name": "Hexyl salicylate", "natural_synthetic": "unknown", "odor_description": "fresh herbal orchid green | fresh herbal orchid green; Aceto Corporation; A dry haylike waxy floral odor; Symrise; Hexyl salicylate; pleasant natural, floral-spicy (azalea, clove, remote ylang ylang), tangy, fresh-green; Givaudan; Hexyl Salicylate; Floral, Green, Fruity; Hexyl Salicylate has a floral fruity character, with a mild, sweet herbaceous slant. It is a very useful modifier of floral fragrances especially with amyl salicylate; Moellhausen; HEXYL SALICYLATE; sweet, aromatic, floral, spicy, medicinal; Sweet aromatic floral medicinal Witch-Hazel-odor Jasmin Orchid; Blends-well-with - Herbaceous-notes Labdanum; Prodasynth; HEXYL SALICYLATE (> 98%); SWEET-HERBACEOUS AND FLORAL; Pell Wall Perfumes; Mild, balsamic, fresh, herbal, floral, typical salicylate character, good blending agent | floral balsam sweet green; Henkel Corporation | herbal | pleasant natural, floral-spicy (azalea, clove, remote ylang ylang), tangy, fresh-green | Floral, Green, Fruity Hexyl Salicylate has a floral fruity character, with a mild, sweet herbaceous slant. It is a very useful modifier of floral fragrances especially with amyl salicylate | sweet, aromatic, floral, spicy, medicinal | Sweet aromatic floral medicinal Witch-Hazel-odor Jasmin Orchid Blends-well-with - Herbaceous-notes Labdanum | SWEET-HERBACEOUS AND FLORAL", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1002751", "text": "fresh herbal orchid green"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1002751.html", "text": "fresh herbal orchid green; Aceto Corporation; A dry haylike waxy floral odor; Symrise; Hexyl salicylate; pleasant natural, floral-spicy (azalea, clove, remote ylang ylang), tangy, fresh-green; Givaudan; Hexyl Salicylate; Floral, Green, Fruity; Hexyl Salicylate has a floral fruity character, with a mild, sweet herbaceous slant. It is a very useful modifier of floral fragrances especially with amyl salicylate; Moellhausen; HEXYL SALICYLATE; sweet, aromatic, floral, spicy, medicinal; Sweet aromatic floral medicinal Witch-Hazel-odor Jasmin Orchid; Blends-well-with - Herbaceous-notes Labdanum; Prodasynth; HEXYL SALICYLATE (> 98%); SWEET-HERBACEOUS AND FLORAL; Pell Wall Perfumes; Mild, balsamic, fresh, herbal, floral, typical salicylate character, good blending agent"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1027511.html", "text": "floral balsam sweet green; Henkel Corporation"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1002751_html.html", "text": "herbal"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1002751_html.html", "text": "pleasant natural, floral-spicy (azalea, clove, remote ylang ylang), tangy, fresh-green"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1002751_html.html", "text": "Floral, Green, Fruity Hexyl Salicylate has a floral fruity character, with a mild, sweet herbaceous slant. It is a very useful modifier of floral fragrances especially with amyl salicylate"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1002751_html.html", "text": "sweet, aromatic, floral, spicy, medicinal"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1002751_html.html", "text": "Sweet aromatic floral medicinal Witch-Hazel-odor Jasmin Orchid Blends-well-with - Herbaceous-notes Labdanum"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1002751_html.html", "text": "SWEET-HERBACEOUS AND FLORAL"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_6259-76-3", "smiles": "CCCCCCOC(=O)C1=CC=CC=C1O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.0239393506826215, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.05}
{"boiling_point_k": 351.45, "cas": "64-17-5", "descriptor_distribution": {"Z": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 3.0, "rotatable_bonds": 0.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": 3.8976270912904414, "logp": -0.0014000000000000123, "matched_description_terms_by_class": {"Q": ["balsam", "balsamic"], "R": ["rose", "rosy"], "S": ["cinnamon"]}, "molecular_weight": 46.07, "name": "ethanol", "natural_synthetic": "unknown", "odor_description": "strong alcoholic ethereal medical | strong alcoholic ethereal medical | mild rose balsam cinnamyl; Emery Chemicals; Symrise; Phenoxyethyl alcohol; weak, mild, rosy, balsamic, cinnamon-like, fixative and solvent; Moellhausen; PHENOXYETHYL ALCOHOL; fresh, floreal, rose note; characteristic; SymOcide; PT is a synergistic blend of Phenoxyethanol (a preservative) and Tropolone. It is a colorless to pale yellow liquid with a mild characteristic odor; PT is highly effective against micro-organisms. SymOcide; PT can be used against gram-positive and gram-negative organisms. The synergistic effect of this product offers a wide spectrum of protection; PS, a broad-spectrum preservative system, is a synergistic blend of Phenoxyethanol and 1,2-Alkanediols, that can be used to preserve a multitude of cosmetic applications as it works in leave-on products as well as rinse-off products; New data confirm that SymOcide; PS is able to stabilize emulsions and to work as an efficient deodorant for 24 hours protection; All components of SymOcide; PS are listed in 2004 CTFA/PCPC ingredients | alcoholic", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1000511", "text": "strong alcoholic ethereal medical"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1000511.html", "text": "strong alcoholic ethereal medical"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1012571.html", "text": "mild rose balsam cinnamyl; Emery Chemicals; Symrise; Phenoxyethyl alcohol; weak, mild, rosy, balsamic, cinnamon-like, fixative and solvent; Moellhausen; PHENOXYETHYL ALCOHOL; fresh, floreal, rose note; characteristic; SymOcide; PT is a synergistic blend of Phenoxyethanol (a preservative) and Tropolone. It is a colorless to pale yellow liquid with a mild characteristic odor; PT is highly effective against micro-organisms. SymOcide; PT can be used against gram-positive and gram-negative organisms. The synergistic effect of this product offers a wide spectrum of protection; PS, a broad-spectrum preservative system, is a synergistic blend of Phenoxyethanol and 1,2-Alkanediols, that can be used to preserve a multitude of cosmetic applications as it works in leave-on products as well as rinse-off products; New data confirm that SymOcide; PS is able to stabilize emulsions and to work as an efficient deodorant for 24 hours protection; All components of SymOcide; PS are listed in 2004 CTFA/PCPC ingredients"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1000511_html.html", "text": "alcoholic"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_64-17-5", "smiles": "CCO", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 0.7412827905769137, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 7900.0}
{"boiling_point_k": null, "cas": "64-19-7", "descriptor_distribution": {"G": 0.3333333333333333, "H": 0.3333333333333333, "W": 0.3333333333333333}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.5, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 4.0, "rotatable_bonds": 0.0, "tpsa": 37.3}, "log10_vapor_pressure_pa": null, "logp": 0.09089999999999993, "matched_description_terms_by_class": {"G": ["green"], "H": ["herbal"], "W": ["woody"]}, "molecular_weight": 60.05200000000001, "name": "acetic acid", "natural_synthetic": "unknown", "odor_description": "sharp pungent sour vinegar | Pungent, stinging sour odor, unpleasant when concentrated, less repulsive when diluted below} 15$0 in water | acidic | sharp pungent sour vinegar | sharp vinegar | green, herbal, woody (basil aspects)", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1097191", "text": "sharp pungent sour vinegar"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 16, "text": "Pungent, stinging sour odor, unpleasant when concentrated, less repulsive when diluted below} 15$0 in water"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1097191_html.html", "text": "acidic"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1097191_html.html", "text": "sharp pungent sour vinegar"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1097191_html.html", "text": "sharp vinegar"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1097191_html.html", "text": "green, herbal, woody (basil aspects)"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_64-19-7", "smiles": "CC(=O)O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5579638511046359, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "65-85-0", "descriptor_distribution": {"Q": 0.6666666666666666, "U": 0.3333333333333333}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.0, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 9.0, "rotatable_bonds": 1.0, "tpsa": 37.3}, "log10_vapor_pressure_pa": null, "logp": 1.3848, "matched_description_terms_by_class": {"Q": ["balsam", "balsamic"], "U": ["urine"]}, "molecular_weight": 122.12299999999996, "name": "benzoic acid", "natural_synthetic": "unknown", "odor_description": "faint balsam urine | balsamic", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1033731", "text": "faint balsam urine"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1033731_html.html", "text": "balsamic"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_65-85-0", "smiles": "O=C(O)c1ccccc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4706947978481428, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"aliases": ["Cis-3-hexenyl salicylate", "cis-3-Hexenyl salicylate"], "boiling_point_k": null, "cas": "65405-77-8", "descriptor_distribution": {"G": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.25, "h_acceptors": 3.0, "h_donors": 1.0, "heavy_atoms": 15.0, "rotatable_bonds": 4.0, "tpsa": 46.53}, "log10_vapor_pressure_pa": null, "logp": 2.6539, "matched_description_terms_by_class": {"G": ["green"], "H": ["herbaceous", "herbal"], "L": ["fresh floral"], "M": ["lily of the valley"], "P": ["medicinal", "phenolic"], "Q": ["balsam", "balsamic"], "U": ["leathery"], "W": ["woody"], "Y": ["mossy"]}, "molecular_weight": 206.24099999999996, "name": "cis-3-Hexenyl salicylate", "natural_synthetic": "unknown", "odor_description": "floral green metallic herbal balsam | More green and less floral than Hexyl. tenacious odor | floral green metallic herbal balsam; A floral (lily of the valley) green note; Apparently mild odored in the herbaceous/green family, but an excellent blending agent. Floral, sea; RECOMMENDED USES: Fine fragrance, personal care, fabric care, home care; Moellhausen; cis-3-HEXENYL SALICYLATE; herbaceous, curative, woody, skin; green aromatic floral phenolic-medicinal leathery-mossy; Pell Wall Perfumes; cis-3-Hexenyl Salicylate; Fresh, sweet-floral, green-balsamic, salicylate; Distinctive fresh, green-floral material with high tenacity. Extremely versatile with lily of the valley and seashore connotations; Perfumery Laboratory; GEKSENIL CIS-3 SALICYLATE (Hexenyl Cis-3 Salicylate); Fresh, floral fragrance with green herbaceous and balsamic shades; Green, salicylate, floral, sweet | floral", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1010651", "text": "floral green metallic herbal balsam"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 1628, "text": "More green and less floral than Hexyl. tenacious odor"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1010652.html", "text": "floral green metallic herbal balsam; A floral (lily of the valley) green note; Apparently mild odored in the herbaceous/green family, but an excellent blending agent. Floral, sea; RECOMMENDED USES: Fine fragrance, personal care, fabric care, home care; Moellhausen; cis-3-HEXENYL SALICYLATE; herbaceous, curative, woody, skin; green aromatic floral phenolic-medicinal leathery-mossy; Pell Wall Perfumes; cis-3-Hexenyl Salicylate; Fresh, sweet-floral, green-balsamic, salicylate; Distinctive fresh, green-floral material with high tenacity. Extremely versatile with lily of the valley and seashore connotations; Perfumery Laboratory; GEKSENIL CIS-3 SALICYLATE (Hexenyl Cis-3 Salicylate); Fresh, floral fragrance with green herbaceous and balsamic shades; Green, salicylate, floral, sweet"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1010651_html.html", "text": "floral"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_65405-77-8", "smiles": "CC/C=C/CC(=O)Oc1ccccc1O", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.0868212395955834, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": 355.5, "cas": "67-63-0", "descriptor_distribution": {"W": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 4.0, "rotatable_bonds": 0.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": 3.7558748556724915, "logp": 0.38710000000000006, "matched_description_terms_by_class": {"W": ["woody"]}, "molecular_weight": 60.1, "name": "Isopropyl alcohol", "natural_synthetic": "unknown", "odor_description": "alcohol musty woody | alcoholic | alcohol musty woody", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1007401", "text": "alcohol musty woody"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1007401_html.html", "text": "alcoholic"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1007401_html.html", "text": "alcohol musty woody"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_67-63-0", "smiles": "CC(C)O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 0.7231984625709904, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 5700.0}
{"boiling_point_k": null, "cas": "67-64-1", "descriptor_distribution": {"A": 0.07692307692307693, "F": 0.23076923076923078, "G": 0.23076923076923078, "H": 0.07692307692307693, "J": 0.07692307692307693, "Q": 0.15384615384615385, "R": 0.15384615384615385}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6666666666666666, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 4.0, "rotatable_bonds": 0.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 0.5952999999999999, "matched_description_terms_by_class": {"A": ["aldehydic"], "F": ["apple", "fruity", "pear"], "G": ["green", "leaf", "leafy"], "H": ["herbal"], "J": ["jasmine"], "Q": ["balsam", "balsamic"], "R": ["rose", "rosy"]}, "molecular_weight": 58.08, "name": "acetone", "natural_synthetic": "unknown", "odor_description": "solvent ethereal apple pear | Light ethereal-nauseating and powerful odor of very poor tenacity. Occasionally used as a diffusive topnote in perfumes, or as an additive to colognes or other perfume solutions in order to make them smell more “ethereal”aged, mellow | floral balsam; Floral, jasmine-Benzyl acetate, herbal, chemical aromatic; Moellhausen; BENZYL ACETONE; sweet aromatic, fruity; Floral, balsamic, sweet, aromatic; FLORAL, HERBAL | fresh; rose; leafy; floral; green; magnolia; aldehydic; fruity; fresh rose leaf floral green magnolia aldehydic fruity; Givaudan Corporation; fruity-floral, rosy, green magnolia | solvent | solvent ethereal apple pear", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1001331", "text": "solvent ethereal apple pear"}, {"join_method": "verified-cas-bridge", "source": "arctander", "source_ref": 18, "text": "Light ethereal-nauseating and powerful odor of very poor tenacity. Occasionally used as a diffusive topnote in perfumes, or as an additive to colognes or other perfume solutions in order to make them smell more “ethereal”aged, mellow"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1024231.html", "text": "floral balsam; Floral, jasmine-Benzyl acetate, herbal, chemical aromatic; Moellhausen; BENZYL ACETONE; sweet aromatic, fruity; Floral, balsamic, sweet, aromatic; FLORAL, HERBAL"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1418951.html", "text": "fresh; rose; leafy; floral; green; magnolia; aldehydic; fruity; fresh rose leaf floral green magnolia aldehydic fruity; Givaudan Corporation; fruity-floral, rosy, green magnolia"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1001331_html.html", "text": "solvent"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1001331_html.html", "text": "solvent ethereal apple pear"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_67-64-1", "smiles": "CC(C)=O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5536457139905842, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"aliases": ["Linalool oxide"], "boiling_point_k": null, "cas": "674-86-6", "descriptor_distribution": {"B": 0.07142857142857142, "C": 0.07142857142857142, "F": 0.07142857142857142, "G": 0.07142857142857142, "H": 0.21428571428571427, "K": 0.07142857142857142, "L": 0.14285714285714285, "S": 0.07142857142857142, "W": 0.14285714285714285, "Y": 0.07142857142857142}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.7777777777777778, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 10.0, "rotatable_bonds": 1.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": null, "logp": 2.1151999999999997, "matched_description_terms_by_class": {"B": ["cooling"], "C": ["citrus"], "F": ["pear"], "G": ["green"], "H": ["herbaceous", "herbal", "lavender"], "K": ["pine"], "L": ["fresh floral", "linalool"], "S": ["spice"], "W": ["patchouli", "woody"], "Y": ["earthy"]}, "molecular_weight": 140.22599999999997, "name": "Linalool oxide", "natural_synthetic": "unknown", "odor_description": "Powerful sweet-woody, penetrating odor with floral-woody-earthy undertones | floral herbal earthy green; Penta International Corporation; woody; floral; cooling; terpenic; green; Woody, floral, cooling, terpy and slightly green; Fresh, Sweet, Pine, Floral; Moellhausen; LINALOOL OXIDE; floreal, herbaceous, citrus; sweet earthy floral spice lavender dusty herbal slightly fresh floral natural-linalool; Blends-well-with - Artificial Ess. Oils; Perfumery Laboratory; Linalool Oxide; Fresh, sweet, patchouli, transparent floral fragrance with hints of pear, cloudberry and lychee | floral | Woody, floral, cooling, terpy and slightly green | floreal, herbaceous, citrus | sweet earthy floral spice lavender dusty herbal slightly fresh floral natural-linalool Blends-well-with - Artificial Ess. Oils | Fresh, sweet, patchouli, transparent floral fragrance with hints of pear, cloudberry and lychee", "odor_descriptions": [{"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 1804, "text": "Powerful sweet-woody, penetrating odor with floral-woody-earthy undertones"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1014332.html", "text": "floral herbal earthy green; Penta International Corporation; woody; floral; cooling; terpenic; green; Woody, floral, cooling, terpy and slightly green; Fresh, Sweet, Pine, Floral; Moellhausen; LINALOOL OXIDE; floreal, herbaceous, citrus; sweet earthy floral spice lavender dusty herbal slightly fresh floral natural-linalool; Blends-well-with - Artificial Ess. Oils; Perfumery Laboratory; Linalool Oxide; Fresh, sweet, patchouli, transparent floral fragrance with hints of pear, cloudberry and lychee"}, {"join_method": "page-title-unique-exact-normalized-name", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1014332_html.html", "text": "floral"}, {"join_method": "page-title-unique-exact-normalized-name-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1014332_html.html", "text": "Woody, floral, cooling, terpy and slightly green"}, {"join_method": "page-title-unique-exact-normalized-name-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1014332_html.html", "text": "floreal, herbaceous, citrus"}, {"join_method": "page-title-unique-exact-normalized-name-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1014332_html.html", "text": "sweet earthy floral spice lavender dusty herbal slightly fresh floral natural-linalool Blends-well-with - Artificial Ess. Oils"}, {"join_method": "page-title-unique-exact-normalized-name-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1014332_html.html", "text": "Fresh, sweet, patchouli, transparent floral fragrance with hints of pear, cloudberry and lychee"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_674-86-6", "smiles": "CC1(C)CC=C(CO)CC1", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.452148366344811, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": 573.0, "cas": "6790-58-5", "descriptor_distribution": {"G": 0.09090909090909091, "K": 0.09090909090909091, "U": 0.2727272727272727, "W": 0.2727272727272727, "X": 0.18181818181818182, "Y": 0.09090909090909091}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 17.0, "rotatable_bonds": 0.0, "tpsa": 9.23}, "log10_vapor_pressure_pa": -2.0, "logp": 4.408000000000004, "matched_description_terms_by_class": {"G": ["green"], "K": ["pine"], "U": ["ambergris", "animal", "animalic"], "W": ["cedar", "wood", "woody"], "X": ["musk", "musky"], "Y": ["earthy"]}, "molecular_weight": 236.39, "name": "(-)-Ambroxide", "natural_synthetic": "unknown", "odor_description": "ambergris old paper sweet labdanum dry | Woody, pine, cedar-like with a green seedy and tea-like nuance | amber | ambergris old paper sweet labdanum dry | Woody, pine, cedar-like with a green seedy and tea-like nuance | strongly amber, woody and dry notes | Amber/ Ambery, Animalic/ Animal, Earthy, Musk/ Musky, Sweet, Woody | Woody, Pine, Cedar, Green Seed, Tea | Extremely powerful and elegant amber odor with a musky, woody tonality AMBROX ® SUPER is highly diffusive and brings a unique ambery effect from top notes to dry down | Strong woody amber, sweet earthy, musky odor with a delicate animalic tonality | natural whale amber. Sweet, with shades of wood and old paper. Has a long diffusion. Ambreous naphthofuran", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1016071", "text": "ambergris old paper sweet labdanum dry"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1016071", "text": "Woody, pine, cedar-like with a green seedy and tea-like nuance"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1016071_html.html", "text": "amber"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1016071_html.html", "text": "ambergris old paper sweet labdanum dry"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1016071_html.html", "text": "Woody, pine, cedar-like with a green seedy and tea-like nuance"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1016071_html.html", "text": "strongly amber, woody and dry notes"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1016071_html.html", "text": "Amber/ Ambery, Animalic/ Animal, Earthy, Musk/ Musky, Sweet, Woody"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1016071_html.html", "text": "Woody, Pine, Cedar, Green Seed, Tea"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1016071_html.html", "text": "Extremely powerful and elegant amber odor with a musky, woody tonality AMBROX ® SUPER is highly diffusive and brings a unique ambery effect from top notes to dry down"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1016071_html.html", "text": "Strong woody amber, sweet earthy, musky odor with a delicate animalic tonality"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1016071_html.html", "text": "natural whale amber. Sweet, with shades of wood and old paper. Has a long diffusion. Ambreous naphthofuran"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_6790-58-5", "smiles": "CC1(CCCC2(C1CCC3(C2CCO3)C)C)C", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.8285599459079933, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.01}
{"aliases": ["Ambroxan", "Ambroxan 10%", "Ambrofix"], "boiling_point_k": null, "cas": "6790-58-9", "descriptor_distribution": {"G": 0.09090909090909091, "K": 0.09090909090909091, "U": 0.2727272727272727, "W": 0.2727272727272727, "X": 0.18181818181818182, "Y": 0.09090909090909091}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.9090909090909091, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 12.0, "rotatable_bonds": 0.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 2.791800000000001, "matched_description_terms_by_class": {"G": ["green"], "K": ["pine"], "U": ["ambergris", "animal", "animalic"], "W": ["cedar", "wood", "woody"], "X": ["musk", "musky"], "Y": ["earthy"]}, "molecular_weight": 166.26399999999998, "name": "Ambroxan 10%", "natural_synthetic": "unknown", "odor_description": "ambergris old paper sweet labdanum dry; Henkel Corporation; woody; pine; cedar; green; seedy; tea; Woody, pine, cedar-like with a green seedy and tea-like nuance; Ambery, Woody, Tobacco, Dry; Symrise; Ambroxide cryst; extremely powerful and elegant amber note with exceptional substantivity, typical ambergris note; Stable in: body lotion (very good), shampoo (very good), soap (good), ap roll-on (good), powder (very good), cleaner citric (good), cleaner apc (very good), bleach (very good); strongly amber, woody and dry notes; Amber/ Ambery, Animalic/ Animal, Earthy, Musk/ Musky, Sweet, Woody; SRS Aromatics; AMBROXAN; Woody, Pine, Cedar, Green Seed, Tea; Firmenich; AMBROX; SUPER for fragrance; Extremely powerful and elegant amber odor with a musky, woody tonality; SUPER is highly diffusive and brings a unique ambery effect from top notes to dry down; Pell Wall Perfumes; Ambrofix; Amber, Ambergris; Description from Givaudan: “Ambrofix is a highly powerful, highly substantive and highly stable ambery note for use in all applications. The most suitable material for obtaining an authentic ambergris note; Produced from a natural starting material, this chiral product contains one main high | amber | ambergris old paper sweet labdanum dry | Woody, pine, cedar-like with a green seedy and tea-like nuance | strongly amber, woody and dry notes | Amber/ Ambery, Animalic/ Animal, Earthy, Musk/ Musky, Sweet, Woody | Woody, Pine, Cedar, Green Seed, Tea | Extremely powerful and elegant amber odor with a musky, woody tonality AMBROX ® SUPER is highly diffusive and brings a unique ambery effect from top notes to dry down | Strong woody amber, sweet earthy, musky odor with a delicate animalic tonality | natural whale amber. Sweet, with shades of wood and old paper. Has a long diffusion. Ambreous naphthofuran", "odor_descriptions": [{"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1016071.html", "text": "ambergris old paper sweet labdanum dry; Henkel Corporation; woody; pine; cedar; green; seedy; tea; Woody, pine, cedar-like with a green seedy and tea-like nuance; Ambery, Woody, Tobacco, Dry; Symrise; Ambroxide cryst; extremely powerful and elegant amber note with exceptional substantivity, typical ambergris note; Stable in: body lotion (very good), shampoo (very good), soap (good), ap roll-on (good), powder (very good), cleaner citric (good), cleaner apc (very good), bleach (very good); strongly amber, woody and dry notes; Amber/ Ambery, Animalic/ Animal, Earthy, Musk/ Musky, Sweet, Woody; SRS Aromatics; AMBROXAN; Woody, Pine, Cedar, Green Seed, Tea; Firmenich; AMBROX; SUPER for fragrance; Extremely powerful and elegant amber odor with a musky, woody tonality; SUPER is highly diffusive and brings a unique ambery effect from top notes to dry down; Pell Wall Perfumes; Ambrofix; Amber, Ambergris; Description from Givaudan: “Ambrofix is a highly powerful, highly substantive and highly stable ambery note for use in all applications. The most suitable material for obtaining an authentic ambergris note; Produced from a natural starting material, this chiral product contains one main high"}, {"join_method": "page-title-unique-exact-normalized-name", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1016071_html.html", "text": "amber"}, {"join_method": "page-title-unique-exact-normalized-name-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1016071_html.html", "text": "ambergris old paper sweet labdanum dry"}, {"join_method": "page-title-unique-exact-normalized-name-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1016071_html.html", "text": "Woody, pine, cedar-like with a green seedy and tea-like nuance"}, {"join_method": "page-title-unique-exact-normalized-name-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1016071_html.html", "text": "strongly amber, woody and dry notes"}, {"join_method": "page-title-unique-exact-normalized-name-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1016071_html.html", "text": "Amber/ Ambery, Animalic/ Animal, Earthy, Musk/ Musky, Sweet, Woody"}, {"join_method": "page-title-unique-exact-normalized-name-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1016071_html.html", "text": "Woody, Pine, Cedar, Green Seed, Tea"}, {"join_method": "page-title-unique-exact-normalized-name-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1016071_html.html", "text": "Extremely powerful and elegant amber odor with a musky, woody tonality AMBROX ® SUPER is highly diffusive and brings a unique ambery effect from top notes to dry down"}, {"join_method": "page-title-unique-exact-normalized-name-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1016071_html.html", "text": "Strong woody amber, sweet earthy, musky odor with a delicate animalic tonality"}, {"join_method": "page-title-unique-exact-normalized-name-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1016071_html.html", "text": "natural whale amber. Sweet, with shades of wood and old paper. Has a long diffusion. Ambreous naphthofuran"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_6790-58-9", "smiles": "CC1(C)C[C@@]2(C)CC[C@H]1CC2=O", "source_fields": ["data/aroma_chemicals.jsonl", "data/substitution_eval_set_v11.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.3422169445189651, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"aliases": ["Iso Myrcetone Gamma", "Timbersilk", "Iso Myrcetone Gamma / Timbersilk"], "boiling_point_k": null, "cas": "68039-33-4", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.7333333333333333, "h_acceptors": 0.0, "h_donors": 0.0, "heavy_atoms": 15.0, "rotatable_bonds": 4.0, "tpsa": 0.0}, "log10_vapor_pressure_pa": null, "logp": 5.115300000000005, "matched_description_terms_by_class": {}, "molecular_weight": 206.37299999999996, "name": "Timbersilk (Iso Myrcetone gamma)", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_68039-33-4", "smiles": "CC(C)=CCCC(C)C1CC=C(C)CC1", "source_fields": ["data/aroma_chemicals.jsonl", "data/substitution_eval_set_v11.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.675427067245949, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": 450.0, "cas": "706-14-9", "descriptor_distribution": {"A": 0.16666666666666666, "D": 0.3333333333333333, "F": 0.3333333333333333, "G": 0.08333333333333333, "V": 0.08333333333333333}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.9, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 12.0, "rotatable_bonds": 5.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": 0.0, "logp": 2.6624000000000008, "matched_description_terms_by_class": {"A": ["fatty", "waxy"], "D": ["buttery", "cream", "creamy", "milky"], "F": ["apricot", "fruit", "fruity", "peach"], "G": ["green"], "V": ["vanilla"]}, "molecular_weight": 170.25, "name": "gamma-Decalactone", "natural_synthetic": "unknown", "odor_description": "fresh oily waxy peach coconut buttery sweet | Fruity, peach, creamy and sweet with a fatty nuance | fruity; fresh oily waxy peach coconut buttery sweet; peach; creamy; sweet; fatty; Fruity, peach, creamy and sweet with a fatty nuance; apricot | fresh oily waxy peach coconut buttery sweet; fruity; peach; creamy; sweet; fatty; Fruity, peach, creamy and sweet with a fatty nuance; A fruity, peachy character; fatty creamy coconut buttery vanilla sweet; sweet, fruity, peach, cocoa; fatty creamy coconut buttery vanilla sweet sweet lactonic slightly fruity coconut peach Fruity Peach-Like; Pell Wall Perfumes; gamma-Decalactone; fruity-peach, creamy, sweet; IFF; Sweet, fruity, creamy, peach | creamy fatty coconut fruity peach waxy; creamy; coconut; fruity; peach; milky; waxy; lactonic; green; Creamy, coconut, fruity, peach, milky, waxy and lactonic with a slight, green, fruity nuance; peachy, fruity, waxy; For peach, apricot, vanilla and cream notes; fruity, lactic; creamy, fatty, somewhat fruit-like, peach, coconut; Indukern F&F; DELTA-UNDECALACTONE; FRUITY, LACTONA, CREAMY, PEACH | fruity | Fruity, peach, creamy and sweet with a fatty nuance | fatty creamy coconut buttery vanilla sweet | sweet, fruity, peach, cocoa | fatty creamy coconut buttery vanilla sweet sweet lactonic slightly fruity coconut peach Fruity Peach-Like | Sweet, fruity, creamy, peach", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1012281", "text": "fresh oily waxy peach coconut buttery sweet"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1012281", "text": "Fruity, peach, creamy and sweet with a fatty nuance"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1012282.html", "text": "fruity; fresh oily waxy peach coconut buttery sweet; peach; creamy; sweet; fatty; Fruity, peach, creamy and sweet with a fatty nuance; apricot"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1012281.html", "text": "fresh oily waxy peach coconut buttery sweet; fruity; peach; creamy; sweet; fatty; Fruity, peach, creamy and sweet with a fatty nuance; A fruity, peachy character; fatty creamy coconut buttery vanilla sweet; sweet, fruity, peach, cocoa; fatty creamy coconut buttery vanilla sweet sweet lactonic slightly fruity coconut peach Fruity Peach-Like; Pell Wall Perfumes; gamma-Decalactone; fruity-peach, creamy, sweet; IFF; Sweet, fruity, creamy, peach"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1009472.html", "text": "creamy fatty coconut fruity peach waxy; creamy; coconut; fruity; peach; milky; waxy; lactonic; green; Creamy, coconut, fruity, peach, milky, waxy and lactonic with a slight, green, fruity nuance; peachy, fruity, waxy; For peach, apricot, vanilla and cream notes; fruity, lactic; creamy, fatty, somewhat fruit-like, peach, coconut; Indukern F&F; DELTA-UNDECALACTONE; FRUITY, LACTONA, CREAMY, PEACH"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1012281_html.html", "text": "fruity"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1012281_html.html", "text": "Fruity, peach, creamy and sweet with a fatty nuance"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1012281_html.html", "text": "fatty creamy coconut buttery vanilla sweet"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1012281_html.html", "text": "sweet, fruity, peach, cocoa"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1012281_html.html", "text": "fatty creamy coconut buttery vanilla sweet sweet lactonic slightly fruity coconut peach Fruity Peach-Like"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1012281_html.html", "text": "Sweet, fruity, creamy, peach"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_706-14-9", "smiles": "CCCCCCC1CCC(=O)O1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.2029546176670611, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 1.0}
{"boiling_point_k": 478.0, "cas": "713-95-1", "descriptor_distribution": {"F": 0.5, "X": 0.5}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.9166666666666666, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 14.0, "rotatable_bonds": 6.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": -0.6989700043360187, "logp": 3.4426000000000023, "matched_description_terms_by_class": {"A": ["fatty"], "D": ["butter", "buttery", "cream", "creamy", "dairy", "milky"], "F": ["apricot", "fruity", "peach"], "V": ["vanilla"], "X": ["musky"]}, "molecular_weight": 198.3, "name": "DELTA-DODECALACTONE", "natural_synthetic": "unknown", "odor_description": "Fatty, sweet, creamy, dairy, fruity, peach, apricot, milky and buttery | fresh sweet metallic peach oily coconut buttery | Powerful, fresh-fruity, oily odor of good tenacity. Fruitier than the odor of gamnraDodecalactone, and not as musky | fresh sweet metallic peach oily coconut buttery; fatty; sweet; creamy; dairy; fruity; peach; apricot; milky; buttery; Fatty, sweet, creamy, dairy, fruity, peach, apricot, milky and buttery; Fruity, peach-like and buttery aroma; For a subtle cream note or as a blender for more harsh peach/vanilla notes; fruity, peach note, butter; Fatty, Sweet, Creamy, Dairy Fruity, Peach, Apricot, Milky and Buttery | tropical | Fatty, sweet, creamy, dairy, fruity, peach, apricot, milky and buttery | Fruity, peach-like and buttery aroma For a subtle cream note or as a blender for more harsh peach/vanilla notes | fruity, peach note, butter", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1013351", "text": "Fatty, sweet, creamy, dairy, fruity, peach, apricot, milky and buttery"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1013351", "text": "fresh sweet metallic peach oily coconut buttery"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 1103, "text": "Powerful, fresh-fruity, oily odor of good tenacity. Fruitier than the odor of gamnraDodecalactone, and not as musky"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1013351.html", "text": "fresh sweet metallic peach oily coconut buttery; fatty; sweet; creamy; dairy; fruity; peach; apricot; milky; buttery; Fatty, sweet, creamy, dairy, fruity, peach, apricot, milky and buttery; Fruity, peach-like and buttery aroma; For a subtle cream note or as a blender for more harsh peach/vanilla notes; fruity, peach note, butter; Fatty, Sweet, Creamy, Dairy Fruity, Peach, Apricot, Milky and Buttery"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1013351_html.html", "text": "tropical"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1013351_html.html", "text": "Fatty, sweet, creamy, dairy, fruity, peach, apricot, milky and buttery"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1013351_html.html", "text": "Fruity, peach-like and buttery aroma For a subtle cream note or as a blender for more harsh peach/vanilla notes"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1013351_html.html", "text": "fruity, peach note, butter"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_713-95-1", "smiles": "CCCCCCCC1CCCC(=O)O1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4414544794295467, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.2}
{"aliases": ["Nerolidol"], "boiling_point_k": 387.15, "cas": "7212-44-4", "descriptor_distribution": {"F": 0.3333333333333333, "G": 0.3333333333333333, "W": 0.3333333333333333}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 16.0, "rotatable_bonds": 7.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": -0.8750968769993941, "logp": 4.396300000000004, "matched_description_terms_by_class": {"A": ["waxy"], "C": ["citrus"], "F": ["apple"], "G": ["green"], "H": ["herbal"], "L": ["light floral"], "M": ["muguet"], "W": ["woody"]}, "molecular_weight": 222.37, "name": "NEROLIDOL", "natural_synthetic": "unknown", "odor_description": "floral green waxy citrus woody Luebke, William | floral green waxy citrus woody | Floral, green and citrus like, with woody waxy nuances | Mild and delicately woody-floral, slightly green odor with remote resemblance to Apple and Lily | floral green waxy citrus woody; floral; green; citrus; woody; waxy; Floral, green and citrus like, with woody waxy nuances; woody, floral, green; Floral, woody, green; Moellhausen; NEROLIDOL; mild herbal-floral; mild herbal-floral soft-light-floral-woody muguet Woody Floral Green; Pell Wall Perfumes; Nerolidol; Floral-neroli, green-citrus, woody, waxy. Fixative | floral", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "floral green waxy citrus woody Luebke, William"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1009031", "text": "floral green waxy citrus woody"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1009032", "text": "Floral, green and citrus like, with woody waxy nuances"}, {"join_method": "verified-cas-bridge", "source": "arctander", "source_ref": 2316, "text": "Mild and delicately woody-floral, slightly green odor with remote resemblance to Apple and Lily"}, {"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1009032.html", "text": "floral green waxy citrus woody; floral; green; citrus; woody; waxy; Floral, green and citrus like, with woody waxy nuances; woody, floral, green; Floral, woody, green; Moellhausen; NEROLIDOL; mild herbal-floral; mild herbal-floral soft-light-floral-woody muguet Woody Floral Green; Pell Wall Perfumes; Nerolidol; Floral-neroli, green-citrus, woody, waxy. Fixative"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1009031_html.html", "text": "floral"}], "pimt_version": "v11", "poucher_tier": "base", "profile_id": "v11_cas_7212-44-4", "smiles": "CC(=CCCC(=CCCC(C)(C=C)O)C)C", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.1967542125773074, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.13332239999999998}
{"boiling_point_k": 481.0, "cas": "76-22-2", "descriptor_distribution": {"B": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.9, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 11.0, "rotatable_bonds": 0.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": 1.0, "logp": 2.401700000000001, "matched_description_terms_by_class": {}, "molecular_weight": 152.23, "name": "camphor", "natural_synthetic": "unknown", "odor_description": "camphoreous | camphoreous | camphoreous", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1056901", "text": "camphoreous"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1056901.html", "text": "camphoreous"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1056901_html.html", "text": "camphoreous"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_76-22-2", "smiles": "CC1(C2CCC1(C(=O)C2)C)C", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.1721889836355803, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 10.0}
{"boiling_point_k": 553.0, "cas": "77-42-9", "descriptor_distribution": {"W": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.7333333333333333, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 16.0, "rotatable_bonds": 4.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": -0.5228787452803376, "logp": 3.6976000000000027, "matched_description_terms_by_class": {"W": ["woody"]}, "molecular_weight": 220.35, "name": "beta-SANTALOL", "natural_synthetic": "unknown", "odor_description": "woody | The commercial. Sweet, woody and very tenacious odor. The author believes that it would take further work and distinct isolation, odor-evaluation, etc", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1377041", "text": "woody"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 2820, "text": "The commercial. Sweet, woody and very tenacious odor. The author believes that it would take further work and distinct isolation, odor-evaluation, etc"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_77-42-9", "smiles": "CC(=CCCC1(C2CCC(C2)C1=C)C)CO", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5779034100072094, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.3}
{"aliases": ["Cedrol"], "boiling_point_k": 559.15, "cas": "77-53-2", "descriptor_distribution": {"G": 0.5, "W": 0.5}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 16.0, "rotatable_bonds": 0.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": -0.8750968769993941, "logp": 3.609800000000003, "matched_description_terms_by_class": {"G": ["green"], "W": ["cedar", "sandalwood", "woody"]}, "molecular_weight": 222.37, "name": "Cedrol", "natural_synthetic": "unknown", "odor_description": "cedarwood woody dry sweet soft Luebke, William | cedarwood woody dry sweet soft | Refined-woody, pleasantly green odor of good tenacity. Its odor type is not exactly a rare one, and it tends to put rather narrow limits to the application of this ether | cedarwood woody dry sweet soft; mild woody; cedarwood woody sweet soft; BLENDS WITH - +Methyl Ionones +Ionones Balsams; SRS Aromatics; CEDROL; Cedarwood, Woody, Dry, Sweet, Soft; IFF; Cedrol Cryst 1x; Characteristic cedar, sandalwood note, valuable addition to enhance woody facets in fine fragrances | woody | mild woody | cedarwood woody sweet soft BLENDS WITH - +Methyl Ionones +Ionones Balsams | Cedarwood, Woody, Dry, Sweet, Soft | Characteristic cedar, sandalwood note, valuable addition to enhance woody facets in fine fragrances", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "cedarwood woody dry sweet soft Luebke, William"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1003031", "text": "cedarwood woody dry sweet soft"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 599, "text": "Refined-woody, pleasantly green odor of good tenacity. Its odor type is not exactly a rare one, and it tends to put rather narrow limits to the application of this ether"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1003031.html", "text": "cedarwood woody dry sweet soft; mild woody; cedarwood woody sweet soft; BLENDS WITH - +Methyl Ionones +Ionones Balsams; SRS Aromatics; CEDROL; Cedarwood, Woody, Dry, Sweet, Soft; IFF; Cedrol Cryst 1x; Characteristic cedar, sandalwood note, valuable addition to enhance woody facets in fine fragrances"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1003031_html.html", "text": "woody"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1003031_html.html", "text": "mild woody"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1003031_html.html", "text": "cedarwood woody sweet soft BLENDS WITH - +Methyl Ionones +Ionones Balsams"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1003031_html.html", "text": "Cedarwood, Woody, Dry, Sweet, Soft"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1003031_html.html", "text": "Characteristic cedar, sandalwood note, valuable addition to enhance woody facets in fine fragrances"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_77-53-2", "smiles": "CC1CCC2C13CCC(C(C3)C2(C)C)(C)O", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.6117214345801674, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.13332239999999998}
{"boiling_point_k": 573.0, "cas": "7779-50-2", "descriptor_distribution": {"X": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8125, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 18.0, "rotatable_bonds": 0.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": -3.0, "logp": 4.780600000000004, "matched_description_terms_by_class": {"A": ["fatty", "soapy", "waxy"], "F": ["berry", "fruit", "fruity"], "U": ["ambergris"], "W": ["woody"], "X": ["musk", "musky"]}, "molecular_weight": 252.39, "name": "1-oxacycloheptadec-7-en-2-one", "natural_synthetic": "unknown", "odor_description": "sweet soapy musk amber fruity berry | Sweet, soapy, perfume-like with a heavy fruity undertone | sweet musk ambrette fruity waxy fatty; Musky, Powerful, Warm, Ambrette seed, Fruity; typical macrocyclic musk fragrance, soft musk-like, reminiscent of elements in ambrette seed oil, with woody, ambergris and floral shades; Stable in: body lotion (very good), shampoo (very good), soap (good), ap roll-on (good), powder (good), cleaner citric (good), cleaner apc (very good), bleach (poor); Intensely powerful substantive musk odor with depth and richness. Floralcy and red fruit sweetness also imparted; Musk, ambrette, fruity-berry | soapy | sweet soapy musk amber fruity berry | Sweet, soapy, perfume-like with a heavy fruity undertone", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1451741", "text": "sweet soapy musk amber fruity berry"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1451741", "text": "Sweet, soapy, perfume-like with a heavy fruity undertone"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1026271.html", "text": "sweet musk ambrette fruity waxy fatty; Musky, Powerful, Warm, Ambrette seed, Fruity; typical macrocyclic musk fragrance, soft musk-like, reminiscent of elements in ambrette seed oil, with woody, ambergris and floral shades; Stable in: body lotion (very good), shampoo (very good), soap (good), ap roll-on (good), powder (good), cleaner citric (good), cleaner apc (very good), bleach (poor); Intensely powerful substantive musk odor with depth and richness. Floralcy and red fruit sweetness also imparted; Musk, ambrette, fruity-berry"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1451741_html.html", "text": "soapy"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1451741_html.html", "text": "sweet soapy musk amber fruity berry"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1451741_html.html", "text": "Sweet, soapy, perfume-like with a heavy fruity undertone"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_7779-50-2", "smiles": "C1CCCCC=CCCCCC(=O)OCCCC1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.6592666805497782, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.001}
{"aliases": ["Linalool"], "boiling_point_k": 468.65, "cas": "78-70-6", "descriptor_distribution": {"L": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 11.0, "rotatable_bonds": 4.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": 0.3290231056565307, "logp": 2.6698000000000013, "matched_description_terms_by_class": {"A": ["fatty", "waxy"], "C": ["bergamot", "citrus", "lemon", "orange"], "G": ["green"], "H": ["lavender"], "L": ["fresh floral", "linalool"], "M": ["lily of the valley"], "R": ["rose"], "W": ["woody"], "Y": ["earthy"]}, "molecular_weight": 154.25, "name": "Linalool", "natural_synthetic": "unknown", "odor_description": "citrus floral sweet bois de rose woody green blueberry Luebke, William | citrus floral sweet bois de rose woody green blueberry | Citrus, orange, floral, terpy, waxy and rose | Light and refreshing, floral-woody odor with a faintly citrusy note. The odor description of to-day (1968) would naturally be somewhat different from descriptions prior to 1957, when pure, synthetic Linalool was an uncommon item on the perfumer’s shelf. Commercial grade, synthetic Linalool does have trace impurities, and they do have an influence upon the odor of the product | bois de rose woody citrus blueberry weedy; SCM Glidco Organics | floral lily bois de rose woody lilac tea oily; floral; bois de rose; fatty; citrus rind; tea; Floral linalool-like with a fatty citrus rind and tea like nuance; floral, citrusy, slightly earthy; Floral-lilac and rose, fresh, tea-like, citrus, woody | citrus floral sweet bois de rose woody green blueberry; Givaudan Corporation; citrus; orange; floral; terpenic; waxy; rose; Citrus, orange, floral, terpy, waxy and rose; lemon; orange; citrus; floral; sweet; PerfumersWorld; Linalool Synthetic; fresh floral woody petitgrain bois de rose bergamot; Pell Wall Perfumes; Linalool; Fresh, floral-woody, sweet, citrus; Symrise; Linalool Coeur; Floral, Rose, Lily of the Valley, Coriander, Lavender | floral", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "citrus floral sweet bois de rose woody green blueberry Luebke, William"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1007871", "text": "citrus floral sweet bois de rose woody green blueberry"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1007872", "text": "Citrus, orange, floral, terpy, waxy and rose"}, {"join_method": "verified-cas-bridge", "source": "arctander", "source_ref": 1803, "text": "Light and refreshing, floral-woody odor with a faintly citrusy note. The odor description of to-day (1968) would naturally be somewhat different from descriptions prior to 1957, when pure, synthetic Linalool was an uncommon item on the perfumer’s shelf. Commercial grade, synthetic Linalool does have trace impurities, and they do have an influence upon the odor of the product"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1004371.html", "text": "bois de rose woody citrus blueberry weedy; SCM Glidco Organics"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1011312.html", "text": "floral lily bois de rose woody lilac tea oily; floral; bois de rose; fatty; citrus rind; tea; Floral linalool-like with a fatty citrus rind and tea like nuance; floral, citrusy, slightly earthy; Floral-lilac and rose, fresh, tea-like, citrus, woody"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1007872.html", "text": "citrus floral sweet bois de rose woody green blueberry; Givaudan Corporation; citrus; orange; floral; terpenic; waxy; rose; Citrus, orange, floral, terpy, waxy and rose; lemon; orange; citrus; floral; sweet; PerfumersWorld; Linalool Synthetic; fresh floral woody petitgrain bois de rose bergamot; Pell Wall Perfumes; Linalool; Fresh, floral-woody, sweet, citrus; Symrise; Linalool Coeur; Floral, Rose, Lily of the Valley, Coriander, Lavender"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1007871_html.html", "text": "floral"}], "pimt_version": "v11", "poucher_tier": "top", "profile_id": "v11_cas_78-70-6", "smiles": "CC(=CCCC(C)(C=C)O)C", "source_fields": ["data/aroma_chemicals.jsonl", "data/substitution_eval_set_v11.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 0.5455479099913592, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 2.1331583999999997}
{"aliases": [], "cas": "80-54-6", "descriptor_distribution": {"M": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.5, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 15.0, "rotatable_bonds": 3.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 3.361600000000003, "matched_description_terms_by_class": {"G": ["green"], "L": ["light floral"], "M": ["muguet"]}, "molecular_weight": 204.313, "name": "Lilial", "odor_description": "floral muguet watery green powdery cumin | floral muguet watery green powdery cumin; Givaudan Corporation; Indukern F&F; LILESTRALIS PURE; FRESH, GREEN, FLORAL, LILAC; Prodasynth; LILIAL (> 99%; FRESH, LIGHT, FLORAL,MUGUET,POWDERY | floral", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1008611", "text": "floral muguet watery green powdery cumin"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1008612.html", "text": "floral muguet watery green powdery cumin; Givaudan Corporation; Indukern F&F; LILESTRALIS PURE; FRESH, GREEN, FLORAL, LILAC; Prodasynth; LILIAL (> 99%; FRESH, LIGHT, FLORAL,MUGUET,POWDERY"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1008611_html.html", "text": "floral"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_80-54-6", "smiles": "CC(C)(C)c1ccc(CC(C)C=O)cc1", "source_fields": ["data/substitution_eval_set_v11.jsonl", "scripts/pimt_v11_build.py:EXTRA_MATERIALS"], "substantivity_log10_predicted": 1.8513564949232542, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": []}
{"aliases": ["alpha-Pinene"], "boiling_point_k": 428.65, "cas": "80-56-8", "descriptor_distribution": {"B": 0.3333333333333333, "C": 0.06666666666666667, "H": 0.06666666666666667, "K": 0.13333333333333333, "Q": 0.13333333333333333, "S": 0.06666666666666667, "T": 0.06666666666666667, "W": 0.06666666666666667, "Y": 0.06666666666666667}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8, "h_acceptors": 0.0, "h_donors": 0.0, "heavy_atoms": 10.0, "rotatable_bonds": 0.0, "tpsa": 0.0}, "log10_vapor_pressure_pa": 2.8015967326254727, "logp": 2.9987000000000013, "matched_description_terms_by_class": {"B": ["borneol", "camphor", "camphoraceous", "cooling", "mint"], "C": ["citrus"], "H": ["herbal"], "K": ["pine", "terpineol"], "Q": ["resin", "resinous"], "S": ["spicy"], "T": ["smoke"], "W": ["woody"], "Y": ["earthy"]}, "molecular_weight": 136.23, "name": "ALPHA-PINENE", "natural_synthetic": "unknown", "odor_description": "Woody, piney and turpentine-like, with a slight cooling camphoraceous nuance and a fresh herbal lift Mosciano, Gerard P&F 25, No. 6, 26, (2000) Flavor Type: woody woody pine terpenic camphoreous herbal spicy tropical Taste Description: at 5.00 - 100.00 ppm. Intense woody, piney and terpy with camphoraceous and turpentine note. It has herbal, spicy and slightly tropical nuances Mosciano, Gerard P&F 25, No. 6, 26, (2000) Odor and/or flavor descriptions from others (if found). Takasago Pinene Alpha Biobased 100% Odor Description: Dry.woody, resinous-piney For use in flavor, fragrance, and in essential oil imitations. Pell Wall Perfumes Pinene alpha Odor Description: Warm-woody, fresh-pine, resinous According to Arctander “alpa-Pinene is one of the lowest boiling of all Monoterpenes, and has therefore the most diffusive odor and poorest tenacity. It is also one of the purest commercially available Monoterpenes, the chief impurities being beta-Pinene and Camphene.” Cosmetic Information: CosIng: cosmetic data2 CosIng: cosmetic data Cosmetic Uses: perfuming agents Suppliers: Advanced Biotech ALPHA PINENE NATURAL sds 98% min. Odor: Pine Alfa Biotechnology For experimental / research use only. alpha-Pinene 98% Ambles Nature et Chimie ALPHA PINENE NAT Aromatic and Allied Chemicals a-Pinene Arora Aromatics Alpha Pinene Augustus Oils Pinene Alpha Services Berjé alpha-Pinene P & F Media Berjé Pinene Alpha PF Natural BOC Sciences For experimental / research use only. alpha-Pinene ≥95% Odor: characteristic Use: �-Pinene is a bicyclic monoterpene found in oil of pine trees and other plants. It acts as an antibiotic against the growth of Citrus and Allied Essences alpha-Pinene (refined) (natural) Odor: warm-resinous pine-like odor or turpentine Market Report Creatingperfume.com alpha-Pinene Natural De Monchy Aromatics alpha-Pinene, Natural sds Odor: sweet, fresh, camphor, woody, pine, earthy Diffusions Aromatiques alpha-PINENE NATUREL Diffusions Aromatiques alpha-PINENE DRT Terpenes alpha-PINENE PF ≥ 98% ECSA Chemicals ALPHA - PINENE (CAS:80-56-8) ECSA TRADE THE MOST UPDATED FINANCIAL PUBLICATION ON THE WORLD OF CHEMISTRY ECSA Chemicals ALPHA - PINENE FG (CAS:80-56-8) Ernesto Ventós PINENE ALPHA 95% Ernesto Ventós PINENE ALPHA NATURAL Odor: PINE, CAMPHORACEOUS, EARTHY Excellentia International alpha-Pinene Natural ExtraSynthese For experimental / research use only. (+/-)-alpha-Pinene (GC) ≥98% Fleurchem alpha-pinene Florida Chemical a-Pinene Foreverest Resources alpha-Pinene 95% Odor: characteristic Use: Alpha-Pinene is a monoterpene, is obtained by the fractionation of gum turpentine oil which is tapped from living pine tree it is largely used as starting material for the synthesis of terpineol, camphor, borneol and terpene resin, synthetic perfumes and resins, medicines and other synthetic organic chemicals. Alpha pinene is used in flavors and fragrances, alpha pinene can be used as raw material in optical active pharmaceutical intermediate and aroma chemicals industries. Fuzhou Farwell Alpha Pinene 95% Global Essence alpha-Pinene Natural Indukern F&F ALPHA PINENE LAEVO NATURAL K.L. Koh Enterprise PINENE ALPHA Kraton SYLVAPINE ® 402 Odor: characteristic Use: SYLVAPINE ® 402 is an alpha-pinene used as an intermediate for making camphor, perfumes, terpineol, resins and insecticides. SYLVAPINE ® 402 can also be used as a cleaner, solvent and a disinfectant. Kraton SYLVAPINE ® 402SF Lluch Essence ALPHA-PINENE NAT. LAEVO EX-TURPERTINE OIL 97% M&U International alpha-PINENE M&U International Nat. Alpha-Pinene Mentha & Allied Products alpha-Pinene 80% to 95% Nectar Lifesciences Alpha Pinene Nippon Terpene Chemicals alpha-Pinene 95% up Pell Wall Perfumes Pinene alpha Odor: Warm-woody, fresh-pine, resinous Use: According to Arctander “alpa-Pinene is one of the lowest boiling of all Monoterpenes, and has therefore the most diffusive odor and poorest tenacity. It is also one of the purest commercially available Monoterpenes, the chief impurities being beta-Pinene and Camphene.” Penta International alpha-PINENE NATURAL Penta International alpha-PINENE Prodasynth ALPHA PINENE, NATURAL (> 95%) Odor: PINE, CAMPHORACEOUS, EARTHY R C Treatt & Co Ltd alpha-Pinene Reincke & Fichtner alpha-Pinene Reincke & Fichtner L-alpha-Pinene natural Robertet Pinene alpha naturel Seasons and Harvest / Crop calendar Santa Cruz Biotechnology For experimental / research use only. a-Pinene Shiva Chemicals and Pharmaceuticals Alpha Pinene 95 % Sigma-Aldrich: Aldrich For experimental / research use only. a-Pinene 98% sds Som Extracts ALPHA PINENE EX MINT SRS Aromatics ALPHA PINENE Odor: Sweet, Woody, Pine, Earthy Synerzine �-PINENE EX EUTS Synerzine �-PINENE EX MINT Takasago Pinene Alpha Biobased 100% Odor: Dry.woody, resinous-piney Use: For use in flavor, fragrance, and in essential oil imitations. The Fragrance Museum The John D. Walsh Company alpha-Pinene 99% Natural The Lermond Company ALPHA PINENE, 99% Vigon International Pinene Alpha PF Vigon International Pinene Alpha Vistachem alpha-Pinene Safety Information: Preferred SDS: View European information : Most important hazard(s): Xn N - Harmful, Dangerous for the environment. R 10 - Flammable. R 22 - Harmful if swallowed. R 36/38 - Irritating to skin and eyes. R 50/53 - Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. S 20/21 - When using do not eat, drink or smoke. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 - Wear suitable gloves and eye/face protection. S 60 - This material and its container must be disposed of as hazardous waste. S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet. S 62 - If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label. Hazards identification Classification of the substance or mixture GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) Flammable liquids (Category 3), H226 Aspiration hazard (Category 1), H304 Skin irritation (Category 2), H315 Skin sensitisation (Category 1), H317 Acute aquatic toxicity (Category 3), H402 GHS Label elements, including precautionary statements Pictogram Signal word Warning Hazard statement(s) H226 - Flammable liquid and vapour H304 - May be fatal if swallowed and enters airways H315 - Causes skin irritation H317 - May cause an allergic skin reaction H402 - Harmful to aquatic life Precautionary statement(s) P210 - Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P233 - Keep container tightly closed. P240 - Ground/bond container and receiving equipment. P241 - Use explosion-proof electrical/ventilating/lighting/…/equipment. P242 - Use only non-sparking tools. P243 - Take precautionary measures against static discharge. P261 - Avoid breathing dust/fume/gas/mist/vapours/spray. P264 - Wash skin thouroughly after handling. P272 - Contaminated work clothing should not be allowed out of the workplace. P273 - Avoid release to the environment. P280 - Wear protective gloves/protective clothing/eye protection/face protection. P301 + P310 - IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. P303 + P361 + P353 - IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. P331 - Do NOT induce vomiting. P333 + P313 - IF SKIN irritation or rash occurs: Get medical advice/attention. P362 - Take off contaminated clothing and wash before reuse. P370 + P378 - In case of fire: Use dry sand, dry chemical or alcohol-resistant foam for extinction. P403 + P235 - Store in a well-ventilated place. Keep cool. P405 - Store locked up. P501 - Dispose of contents/ container to an approved waste disposal plant. Human Experience: 1 % solution: no irritation or sensitization. Oral/Parenteral Toxicity: oral-rat LD50 | fresh camphor sweet pine earthy woody | Woody, piney and turpentine-like, with a slight cooling camphoraceous nuance and a fresh herbal lift | fresh camphor sweet pine earthy woody; woody; pine; terpenic; cooling; camphoreous; fresh; herbal; Woody, piney and turpentine-like, with a slight cooling camphoraceous nuance and a fresh herbal lift; Dry.woody, resinous-piney; For use in flavor, fragrance, and in essential oil imitations; Pell Wall Perfumes; Pinene alpha; Warm-woody, fresh-pine, resinous | herbal | fresh camphor sweet pine earthy woody | Dry.woody, resinous-piney For use in flavor, fragrance, and in essential oil imitations", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "Woody, piney and turpentine-like, with a slight cooling camphoraceous nuance and a fresh herbal lift Mosciano, Gerard P&F 25, No. 6, 26, (2000) Flavor Type: woody woody pine terpenic camphoreous herbal spicy tropical Taste Description: at 5.00 - 100.00 ppm. Intense woody, piney and terpy with camphoraceous and turpentine note. It has herbal, spicy and slightly tropical nuances Mosciano, Gerard P&F 25, No. 6, 26, (2000) Odor and/or flavor descriptions from others (if found). Takasago Pinene Alpha Biobased 100% Odor Description: Dry.woody, resinous-piney For use in flavor, fragrance, and in essential oil imitations. Pell Wall Perfumes Pinene alpha Odor Description: Warm-woody, fresh-pine, resinous According to Arctander “alpa-Pinene is one of the lowest boiling of all Monoterpenes, and has therefore the most diffusive odor and poorest tenacity. It is also one of the purest commercially available Monoterpenes, the chief impurities being beta-Pinene and Camphene.” Cosmetic Information: CosIng: cosmetic data2 CosIng: cosmetic data Cosmetic Uses: perfuming agents Suppliers: Advanced Biotech ALPHA PINENE NATURAL sds 98% min. Odor: Pine Alfa Biotechnology For experimental / research use only. alpha-Pinene 98% Ambles Nature et Chimie ALPHA PINENE NAT Aromatic and Allied Chemicals a-Pinene Arora Aromatics Alpha Pinene Augustus Oils Pinene Alpha Services Berjé alpha-Pinene P & F Media Berjé Pinene Alpha PF Natural BOC Sciences For experimental / research use only. alpha-Pinene ≥95% Odor: characteristic Use: �-Pinene is a bicyclic monoterpene found in oil of pine trees and other plants. It acts as an antibiotic against the growth of Citrus and Allied Essences alpha-Pinene (refined) (natural) Odor: warm-resinous pine-like odor or turpentine Market Report Creatingperfume.com alpha-Pinene Natural De Monchy Aromatics alpha-Pinene, Natural sds Odor: sweet, fresh, camphor, woody, pine, earthy Diffusions Aromatiques alpha-PINENE NATUREL Diffusions Aromatiques alpha-PINENE DRT Terpenes alpha-PINENE PF ≥ 98% ECSA Chemicals ALPHA - PINENE (CAS:80-56-8) ECSA TRADE THE MOST UPDATED FINANCIAL PUBLICATION ON THE WORLD OF CHEMISTRY ECSA Chemicals ALPHA - PINENE FG (CAS:80-56-8) Ernesto Ventós PINENE ALPHA 95% Ernesto Ventós PINENE ALPHA NATURAL Odor: PINE, CAMPHORACEOUS, EARTHY Excellentia International alpha-Pinene Natural ExtraSynthese For experimental / research use only. (+/-)-alpha-Pinene (GC) ≥98% Fleurchem alpha-pinene Florida Chemical a-Pinene Foreverest Resources alpha-Pinene 95% Odor: characteristic Use: Alpha-Pinene is a monoterpene, is obtained by the fractionation of gum turpentine oil which is tapped from living pine tree it is largely used as starting material for the synthesis of terpineol, camphor, borneol and terpene resin, synthetic perfumes and resins, medicines and other synthetic organic chemicals. Alpha pinene is used in flavors and fragrances, alpha pinene can be used as raw material in optical active pharmaceutical intermediate and aroma chemicals industries. Fuzhou Farwell Alpha Pinene 95% Global Essence alpha-Pinene Natural Indukern F&F ALPHA PINENE LAEVO NATURAL K.L. Koh Enterprise PINENE ALPHA Kraton SYLVAPINE ® 402 Odor: characteristic Use: SYLVAPINE ® 402 is an alpha-pinene used as an intermediate for making camphor, perfumes, terpineol, resins and insecticides. SYLVAPINE ® 402 can also be used as a cleaner, solvent and a disinfectant. Kraton SYLVAPINE ® 402SF Lluch Essence ALPHA-PINENE NAT. LAEVO EX-TURPERTINE OIL 97% M&U International alpha-PINENE M&U International Nat. Alpha-Pinene Mentha & Allied Products alpha-Pinene 80% to 95% Nectar Lifesciences Alpha Pinene Nippon Terpene Chemicals alpha-Pinene 95% up Pell Wall Perfumes Pinene alpha Odor: Warm-woody, fresh-pine, resinous Use: According to Arctander “alpa-Pinene is one of the lowest boiling of all Monoterpenes, and has therefore the most diffusive odor and poorest tenacity. It is also one of the purest commercially available Monoterpenes, the chief impurities being beta-Pinene and Camphene.” Penta International alpha-PINENE NATURAL Penta International alpha-PINENE Prodasynth ALPHA PINENE, NATURAL (> 95%) Odor: PINE, CAMPHORACEOUS, EARTHY R C Treatt & Co Ltd alpha-Pinene Reincke & Fichtner alpha-Pinene Reincke & Fichtner L-alpha-Pinene natural Robertet Pinene alpha naturel Seasons and Harvest / Crop calendar Santa Cruz Biotechnology For experimental / research use only. a-Pinene Shiva Chemicals and Pharmaceuticals Alpha Pinene 95 % Sigma-Aldrich: Aldrich For experimental / research use only. a-Pinene 98% sds Som Extracts ALPHA PINENE EX MINT SRS Aromatics ALPHA PINENE Odor: Sweet, Woody, Pine, Earthy Synerzine �-PINENE EX EUTS Synerzine �-PINENE EX MINT Takasago Pinene Alpha Biobased 100% Odor: Dry.woody, resinous-piney Use: For use in flavor, fragrance, and in essential oil imitations. The Fragrance Museum The John D. Walsh Company alpha-Pinene 99% Natural The Lermond Company ALPHA PINENE, 99% Vigon International Pinene Alpha PF Vigon International Pinene Alpha Vistachem alpha-Pinene Safety Information: Preferred SDS: View European information : Most important hazard(s): Xn N - Harmful, Dangerous for the environment. R 10 - Flammable. R 22 - Harmful if swallowed. R 36/38 - Irritating to skin and eyes. R 50/53 - Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. S 20/21 - When using do not eat, drink or smoke. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 - Wear suitable gloves and eye/face protection. S 60 - This material and its container must be disposed of as hazardous waste. S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet. S 62 - If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label. Hazards identification Classification of the substance or mixture GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) Flammable liquids (Category 3), H226 Aspiration hazard (Category 1), H304 Skin irritation (Category 2), H315 Skin sensitisation (Category 1), H317 Acute aquatic toxicity (Category 3), H402 GHS Label elements, including precautionary statements Pictogram Signal word Warning Hazard statement(s) H226 - Flammable liquid and vapour H304 - May be fatal if swallowed and enters airways H315 - Causes skin irritation H317 - May cause an allergic skin reaction H402 - Harmful to aquatic life Precautionary statement(s) P210 - Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P233 - Keep container tightly closed. P240 - Ground/bond container and receiving equipment. P241 - Use explosion-proof electrical/ventilating/lighting/…/equipment. P242 - Use only non-sparking tools. P243 - Take precautionary measures against static discharge. P261 - Avoid breathing dust/fume/gas/mist/vapours/spray. P264 - Wash skin thouroughly after handling. P272 - Contaminated work clothing should not be allowed out of the workplace. P273 - Avoid release to the environment. P280 - Wear protective gloves/protective clothing/eye protection/face protection. P301 + P310 - IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. P303 + P361 + P353 - IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. P331 - Do NOT induce vomiting. P333 + P313 - IF SKIN irritation or rash occurs: Get medical advice/attention. P362 - Take off contaminated clothing and wash before reuse. P370 + P378 - In case of fire: Use dry sand, dry chemical or alcohol-resistant foam for extinction. P403 + P235 - Store in a well-ventilated place. Keep cool. P405 - Store locked up. P501 - Dispose of contents/ container to an approved waste disposal plant. Human Experience: 1 % solution: no irritation or sensitization. Oral/Parenteral Toxicity: oral-rat LD50"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1006351", "text": "fresh camphor sweet pine earthy woody"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1006351", "text": "Woody, piney and turpentine-like, with a slight cooling camphoraceous nuance and a fresh herbal lift"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1006351.html", "text": "fresh camphor sweet pine earthy woody; woody; pine; terpenic; cooling; camphoreous; fresh; herbal; Woody, piney and turpentine-like, with a slight cooling camphoraceous nuance and a fresh herbal lift; Dry.woody, resinous-piney; For use in flavor, fragrance, and in essential oil imitations; Pell Wall Perfumes; Pinene alpha; Warm-woody, fresh-pine, resinous"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1006351_html.html", "text": "herbal"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1006351_html.html", "text": "fresh camphor sweet pine earthy woody"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1006351_html.html", "text": "Dry.woody, resinous-piney For use in flavor, fragrance, and in essential oil imitations"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_80-56-8", "smiles": "CC1=CCC2CC1C2(C)C", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.0651163906053378, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 633.2814}
{"aliases": ["Cedarwood Virginia", "Cedarwood Texas"], "cas": "8000-27-9", "descriptor_distribution": {"A": 0.047619047619047616, "C": 0.047619047619047616, "D": 0.047619047619047616, "E": 0.047619047619047616, "F": 0.047619047619047616, "H": 0.047619047619047616, "I": 0.047619047619047616, "Q": 0.14285714285714285, "R": 0.047619047619047616, "S": 0.047619047619047616, "U": 0.14285714285714285, "W": 0.2857142857142857}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8461538461538461, "h_acceptors": 0.0, "h_donors": 0.0, "heavy_atoms": 13.0, "rotatable_bonds": 0.0, "tpsa": 0.0}, "log10_vapor_pressure_pa": null, "logp": 4.024900000000003, "matched_description_terms_by_class": {"A": ["clean"], "C": ["bergamot"], "D": ["milky"], "E": ["almond"], "F": ["fruity"], "H": ["sage"], "I": ["orris"], "Q": ["balsam", "balsamic", "benzoin"], "R": ["rose"], "S": ["spicy"], "U": ["animalic", "leather", "leathery"], "W": ["cedar", "patchouli", "sandalwood", "vetiver", "wood", "woody"]}, "molecular_weight": 178.31899999999996, "name": "Cedarwood Virginia", "natural_synthetic": "unknown", "odor_description": "dry woody spicy old wood cistus; Robertet; Cedar Atlas Heart Morocco; Woody, leather, ambery, floral and fruity; Fractionation and blending of the mostwoody, leathery, floral and ambery selected fractions of Cedarwood Atlas essential oil; Firmenich; CEDARWOOD SAWDUST SFE; A clean and very precise olfactive profile; Albert Vieille SAS; Cedarwood atlas Essential oil Morocco; mild and woody, with warm and animalic facets; Pell Wall Perfumes; Cedarwood Atlas; Balsamic, woody, oriental, floral-cassia & mimosa; IFF; Cedarwood Oil Atlas Redist; Sweet woody note with a milky warm undertone characteristic of the Atlas origin; Cedarwood Oil Atlas TD; Very strong, long lasting and powerful woody note with spicy, orris, amber, leathery and bitter almond effects | cedar woody oily balsam; Robertet; Cedarwood Virginia oil 100% Pure & Natural, Kosher; Woody/dry, typical cedar note, pencil note; Cedarwood Virginia Ess. Oil (for fragrance); Firmenich; CEDRE VIRGINIE USA HE RECT for fragrance; woody and slightly ambery notes of Cedarwood; Standard dosage in Fine Fragrance application: 3 to 4%; PerfumersWorld; Cedarwood Oil Virginian; cedarwood pencil-shavings woody fresh mild sweet-balsamic pencil-wood; Blends-well-with - Bergamot Clary Sage Neroli Rose Juniper sandalwood rose juniper cypress vetiver patchouli and benzoin; CEDRE VIRGINIE USA HE for fragrance; oody, dry, traditionally reminiscent of a woody pencil mine, slightly ambery; Albert Vieille SAS; Cedarwood Virginia Essential oil United States; sweet, woody cedar; Pell Wall Perfumes; Cedarwood Virginian; Woody, pencil-shavings, balsamic, amber, dry. Fixative", "odor_descriptions": [{"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/es1028531.html", "text": "dry woody spicy old wood cistus; Robertet; Cedar Atlas Heart Morocco; Woody, leather, ambery, floral and fruity; Fractionation and blending of the mostwoody, leathery, floral and ambery selected fractions of Cedarwood Atlas essential oil; Firmenich; CEDARWOOD SAWDUST SFE; A clean and very precise olfactive profile; Albert Vieille SAS; Cedarwood atlas Essential oil Morocco; mild and woody, with warm and animalic facets; Pell Wall Perfumes; Cedarwood Atlas; Balsamic, woody, oriental, floral-cassia & mimosa; IFF; Cedarwood Oil Atlas Redist; Sweet woody note with a milky warm undertone characteristic of the Atlas origin; Cedarwood Oil Atlas TD; Very strong, long lasting and powerful woody note with spicy, orris, amber, leathery and bitter almond effects"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/es1002992.html", "text": "cedar woody oily balsam; Robertet; Cedarwood Virginia oil 100% Pure & Natural, Kosher; Woody/dry, typical cedar note, pencil note; Cedarwood Virginia Ess. Oil (for fragrance); Firmenich; CEDRE VIRGINIE USA HE RECT for fragrance; woody and slightly ambery notes of Cedarwood; Standard dosage in Fine Fragrance application: 3 to 4%; PerfumersWorld; Cedarwood Oil Virginian; cedarwood pencil-shavings woody fresh mild sweet-balsamic pencil-wood; Blends-well-with - Bergamot Clary Sage Neroli Rose Juniper sandalwood rose juniper cypress vetiver patchouli and benzoin; CEDRE VIRGINIE USA HE for fragrance; oody, dry, traditionally reminiscent of a woody pencil mine, slightly ambery; Albert Vieille SAS; Cedarwood Virginia Essential oil United States; sweet, woody cedar; Pell Wall Perfumes; Cedarwood Virginian; Woody, pencil-shavings, balsamic, amber, dry. Fixative"}], "pimt_version": "v11", "poucher_tier": "base", "profile_id": "v11_cas_8000-27-9", "smiles": "CC1=CCC2C(C)C(C)CCC2C1", "source_fields": ["src/pino/materials.py"], "substantivity_log10_predicted": 1.6438707855585393, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": []}
{"aliases": ["Orris butter", "Orris CO2 10%"], "cas": "8002-73-1", "descriptor_distribution": {"A": 0.029411764705882353, "C": 0.029411764705882353, "E": 0.029411764705882353, "F": 0.029411764705882353, "G": 0.08823529411764706, "H": 0.029411764705882353, "J": 0.029411764705882353, "K": 0.029411764705882353, "N": 0.029411764705882353, "P": 0.058823529411764705, "Q": 0.14705882352941177, "R": 0.029411764705882353, "S": 0.058823529411764705, "T": 0.029411764705882353, "U": 0.17647058823529413, "V": 0.029411764705882353, "W": 0.11764705882352941, "Y": 0.029411764705882353}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6153846153846154, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 14.0, "rotatable_bonds": 2.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 3.5141000000000027, "matched_description_terms_by_class": {"A": ["fatty"], "C": ["lemon"], "E": ["almond"], "F": ["fruity"], "G": ["foliage", "green", "leafy"], "H": ["herb"], "J": ["jasmine"], "K": ["pine"], "N": ["ylang"], "P": ["honey", "phenolic"], "Q": ["balsam", "balsamic", "benzoin", "resinous", "tolu"], "R": ["rose"], "S": ["spice", "spicy"], "T": ["smoky"], "U": ["ambergris", "animal", "castoreum", "fecal", "leathery", "urine"], "V": ["vanilla"], "W": ["patchouli", "sandalwood", "wood", "woody"], "Y": ["earthy"]}, "molecular_weight": 192.30199999999994, "name": "Orris butter", "natural_synthetic": "unknown", "odor_description": "woody; resinous; woody resinous | balsamic; sweet vanilla balsam woody; benzoin | sweet balsam cinnamyl woody; sweet balsamic vanilla spicy plum sweet-floral scent peppery-undertone. rich balsamic-floral; Blends-well-with - l with mimosa ylang ylang sandalwood labdanum neroli patchouli cedarwood and oriental spicy and floral bases; Firmenich; TOLU BAUME RES TYPE for fragrance; Sweet, balsamic, vanilla-like, cinnamic, phenolic; It brings a warm and sweet effect; TOLU RES TYPE NAT for fragrance; Among the ambery and spicy scents, it offers sweet; vanilla-like notes; TOLU RES TYPE NAT for flavor | animal urine honey fecal balsamic powdery fatty fruity | sweet vanilla balsamic woody powdery resinous; sweet, balsamic, aromatic; sweet balsamic vanilla soft-spicy-cinnamic sweet slightly aromatic-spicy sweet-balsamic vanilla-like; Blends-well-with - sandalwood rose jasmine copaiba balsam frankincense myrrh cypress juniper lemon coriander spice oils; Firmenich; BENJOIN SIAM RES for fragrance; Benzoin Siam has warm, balsamic and vanilla facets; Sweet, delicate, with a slightly cinnamic profile, Benzoin is a typical ambery-balsamic key ingredient for perfumery; sweet, vanilla-like with an almond facet; Sweet, delicate, with a slightly cinnamic profile, Benzoin; is a typical ambery-balsamic key ingredient for; perfumery; Sweet balsamic vanilla character | castoreum; animal; leathery; phenolic; resinous; castoreum animal leathery phenolic resinous | fresh; terpenic; peppery; lemon; woody; balsamic; fresh terpenic peppery lemon woody balsamic; Industrial Aromatics; Aromatic, fresh, woody, resinous; Firmenich; ELEMI RES for fragrance; spicy, peppery, lemon-scented; ELEMI RES is used to add a fresh note to woody, spicy; and zesty perfumes, mainly in masculine fragrances; Fresh, terpenic, peppery, lemony, woody, balsam | incense; woody old wood; terpenic; woody; balsamic; spicy; pine; resinous; incense old wood terpenic balsamic spicy pine resinous; Firmenich; OLIBANUM SEILLANESSENCE TYPE; a sweet, woody and balsamic undertone | sweet spicy vanilla balsam resinous; sweet balsamic vanilla smoky-spicy-cinnamic sweet slightly aromatic-spicy; Firmenich; BENJOIN SUMATRA RES for fragrance; powdery, balsamic, spicy and cinnamic; Benzoin Sumatra is particularly suitable for body care; applications; BENJOIN SUMATRA RES 50 DIPG for fragrance; Sweet, delicate, with a slightly cinnamic profile, Benzoin; is a typical ambery-balsamic key ingredient for; perfumery; Sweet, vanilla, balsamic, powdery, rich; Strong styrax-like odor, quite distinct from the vanilla-like odor of the Siam origin | rich green woody balsam dry green pepper foliage; Powerful and pure green top note without earthy undertones. Refined and modern quality compared to the resinoid; Solvent extraction of Galbanum gum, then molecular distillation to obtain a colourless product with a cleaner odour; PerfumersWorld; Galbanum Resinoid; rich green woody balsam dry green pepper foliage green dark-leafy herb resinous balsamic earthy galbanum hyacinth; IFF; Characteristic green leafy note with a fruity gooseberry aspect and an almost ambergris dry out", "odor_descriptions": [{"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rs1092961.html", "text": "woody; resinous; woody resinous"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rs1006722.html", "text": "balsamic; sweet vanilla balsam woody; benzoin"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rs1051041.html", "text": "sweet balsam cinnamyl woody; sweet balsamic vanilla spicy plum sweet-floral scent peppery-undertone. rich balsamic-floral; Blends-well-with - l with mimosa ylang ylang sandalwood labdanum neroli patchouli cedarwood and oriental spicy and floral bases; Firmenich; TOLU BAUME RES TYPE for fragrance; Sweet, balsamic, vanilla-like, cinnamic, phenolic; It brings a warm and sweet effect; TOLU RES TYPE NAT for fragrance; Among the ambery and spicy scents, it offers sweet; vanilla-like notes; TOLU RES TYPE NAT for flavor"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rs1019081.html", "text": "animal urine honey fecal balsamic powdery fatty fruity"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rs1006721.html", "text": "sweet vanilla balsamic woody powdery resinous; sweet, balsamic, aromatic; sweet balsamic vanilla soft-spicy-cinnamic sweet slightly aromatic-spicy sweet-balsamic vanilla-like; Blends-well-with - sandalwood rose jasmine copaiba balsam frankincense myrrh cypress juniper lemon coriander spice oils; Firmenich; BENJOIN SIAM RES for fragrance; Benzoin Siam has warm, balsamic and vanilla facets; Sweet, delicate, with a slightly cinnamic profile, Benzoin is a typical ambery-balsamic key ingredient for perfumery; sweet, vanilla-like with an almond facet; Sweet, delicate, with a slightly cinnamic profile, Benzoin; is a typical ambery-balsamic key ingredient for; perfumery; Sweet balsamic vanilla character"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rs1604561.html", "text": "castoreum; animal; leathery; phenolic; resinous; castoreum animal leathery phenolic resinous"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rs1043331.html", "text": "fresh; terpenic; peppery; lemon; woody; balsamic; fresh terpenic peppery lemon woody balsamic; Industrial Aromatics; Aromatic, fresh, woody, resinous; Firmenich; ELEMI RES for fragrance; spicy, peppery, lemon-scented; ELEMI RES is used to add a fresh note to woody, spicy; and zesty perfumes, mainly in masculine fragrances; Fresh, terpenic, peppery, lemony, woody, balsam"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rs1008801.html", "text": "incense; woody old wood; terpenic; woody; balsamic; spicy; pine; resinous; incense old wood terpenic balsamic spicy pine resinous; Firmenich; OLIBANUM SEILLANESSENCE TYPE; a sweet, woody and balsamic undertone"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rs1029211.html", "text": "sweet spicy vanilla balsam resinous; sweet balsamic vanilla smoky-spicy-cinnamic sweet slightly aromatic-spicy; Firmenich; BENJOIN SUMATRA RES for fragrance; powdery, balsamic, spicy and cinnamic; Benzoin Sumatra is particularly suitable for body care; applications; BENJOIN SUMATRA RES 50 DIPG for fragrance; Sweet, delicate, with a slightly cinnamic profile, Benzoin; is a typical ambery-balsamic key ingredient for; perfumery; Sweet, vanilla, balsamic, powdery, rich; Strong styrax-like odor, quite distinct from the vanilla-like odor of the Siam origin"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rs1002401.html", "text": "rich green woody balsam dry green pepper foliage; Powerful and pure green top note without earthy undertones. Refined and modern quality compared to the resinoid; Solvent extraction of Galbanum gum, then molecular distillation to obtain a colourless product with a cleaner odour; PerfumersWorld; Galbanum Resinoid; rich green woody balsam dry green pepper foliage green dark-leafy herb resinous balsamic earthy galbanum hyacinth; IFF; Characteristic green leafy note with a fruity gooseberry aspect and an almost ambergris dry out"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_8002-73-1", "smiles": "CC(=O)/C=C/C1C(C)=CCCC1(C)C", "source_fields": ["src/pino/materials.py"], "substantivity_log10_predicted": 1.7091337126721269, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": []}
{"aliases": [], "cas": "8006-87-9", "descriptor_distribution": {"A": 0.125, "D": 0.25, "H": 0.125, "Q": 0.125, "S": 0.125, "W": 0.25}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {}, "log10_vapor_pressure_pa": null, "logp": null, "matched_description_terms_by_class": {"A": ["clean"], "D": ["creamy", "milky"], "H": ["herbal"], "Q": ["balsamic"], "S": ["spicy"], "W": ["sandalwood", "woody"]}, "molecular_weight": null, "name": "Natural sandalwood", "natural_synthetic": "natural", "odor_description": "woody | Woody, sandalwood, terpy, balsamic, herbal and slightly spicy | Clean and substantive. Milky, creamy, mellow woody note", "odor_descriptions": [{"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_es1010871_html.html", "text": "woody"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_es1010871_html.html", "text": "Woody, sandalwood, terpy, balsamic, herbal and slightly spicy"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_es1010871_html.html", "text": "Clean and substantive. Milky, creamy, mellow woody note"}], "pimt_version": "v11", "poucher_tier": "base", "profile_id": "v11_cas_8006-87-9", "smiles": "NATURAL:sandalwood", "source_fields": ["data/substitution_eval_set_v11.jsonl", "scripts/pimt_v11_build.py:EXTRA_MATERIALS"], "substantivity_log10_predicted": 1.229858370694267, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": []}
{"aliases": ["Peru Balsam Resinoid 50% in BB", "Peru Balsam Resinoid 50% in DPG"], "cas": "8007-00-9", "descriptor_distribution": {"D": 0.125, "Q": 0.375, "S": 0.125, "U": 0.125, "V": 0.125, "W": 0.125}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {}, "log10_vapor_pressure_pa": null, "logp": null, "matched_description_terms_by_class": {"D": ["creamy"], "Q": ["balsam", "balsamic", "resinous"], "S": ["spicy"], "U": ["leathery"], "V": ["vanilla"], "W": ["woody"]}, "molecular_weight": null, "name": "Peru balsam resinoid", "natural_synthetic": "natural", "odor_description": "sweet balsamic cinnamyl vanilla amber spicy powdery resinous; Industrial Aromatics; sweet; cinnamyl; vanilla; balsamic; powdery; spicy; Rich, sweet, cinnamic, vanilla-Iike, on dry out balsamic, powdery and slightly spicy; Balsamic, vanilla like, cinnamom, leathery; Considered to be a fixative, it is used particularly with; ambery, leathery and vanilla notes; Albert Vieille SAS; Peru Balsam Essential oil rectified Salvador; IFF; Peru Balsam Oil; Sweet, balsamic, liquorice with vanilla and chocolate notes. Opulent and creamy effect like a white flower | sweet balsamic vanilla woody powdery resinous", "odor_descriptions": [{"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/es1009811.html", "text": "sweet balsamic cinnamyl vanilla amber spicy powdery resinous; Industrial Aromatics; sweet; cinnamyl; vanilla; balsamic; powdery; spicy; Rich, sweet, cinnamic, vanilla-Iike, on dry out balsamic, powdery and slightly spicy; Balsamic, vanilla like, cinnamom, leathery; Considered to be a fixative, it is used particularly with; ambery, leathery and vanilla notes; Albert Vieille SAS; Peru Balsam Essential oil rectified Salvador; IFF; Peru Balsam Oil; Sweet, balsamic, liquorice with vanilla and chocolate notes. Opulent and creamy effect like a white flower"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rs1000271.html", "text": "sweet balsamic vanilla woody powdery resinous"}], "pimt_version": "v11", "poucher_tier": "base", "profile_id": "v11_cas_8007-00-9", "smiles": "NATURAL:peru_balsam", "source_fields": ["data/substitution_eval_set_v11.jsonl", "scripts/pimt_v11_build.py:EXTRA_MATERIALS"], "substantivity_log10_predicted": 1.229858370694267, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": []}
{"aliases": [], "cas": "8014-09-3", "descriptor_distribution": {"A": 0.07692307692307693, "B": 0.15384615384615385, "F": 0.15384615384615385, "Q": 0.07692307692307693, "S": 0.07692307692307693, "T": 0.07692307692307693, "W": 0.23076923076923078, "Y": 0.15384615384615385}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {}, "log10_vapor_pressure_pa": null, "logp": null, "matched_description_terms_by_class": {"A": ["clean"], "B": ["camphor", "minty"], "F": ["apple", "fruity"], "Q": ["balsamic"], "S": ["spicy"], "T": ["smoky"], "W": ["patchouli", "wood", "woody"], "Y": ["earthy", "moss"]}, "molecular_weight": null, "name": "Patchouli", "natural_synthetic": "natural", "odor_description": "old wood woody balsamic weedy earthy; Woody, persistent, earthy, camphory, moss; Pell Wall Perfumes; Patchouli Light, Albert Vieille; patchouli, earthy, amber; This form of molecular distilled patchouli contains a full 65% patchoulol (patchouli alcohol) and as a result has a very high impact on the diffusion and sillage of a fragrance witout introducing an overwhelming patchouli character; The closest to the original oil. The removal of the ferric ions confers to this oil a good color stability | woody old wood dry earthy weedy balsamic spicy minty; Woody patchouli with a clean camphor top note developing into a slightly smoky earth tone and a fruity apple twist; A very clean and elegant patchouli, woody, earthy, minty, camphor with a liquorice twist; Woody warm patchouli profile, with a clean camphor note and an almost floral liquorice impression", "odor_descriptions": [{"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/es1009631.html", "text": "old wood woody balsamic weedy earthy; Woody, persistent, earthy, camphory, moss; Pell Wall Perfumes; Patchouli Light, Albert Vieille; patchouli, earthy, amber; This form of molecular distilled patchouli contains a full 65% patchoulol (patchouli alcohol) and as a result has a very high impact on the diffusion and sillage of a fragrance witout introducing an overwhelming patchouli character; The closest to the original oil. The removal of the ferric ions confers to this oil a good color stability"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/es1031631.html", "text": "woody old wood dry earthy weedy balsamic spicy minty; Woody patchouli with a clean camphor top note developing into a slightly smoky earth tone and a fruity apple twist; A very clean and elegant patchouli, woody, earthy, minty, camphor with a liquorice twist; Woody warm patchouli profile, with a clean camphor note and an almost floral liquorice impression"}], "pimt_version": "v11", "poucher_tier": "mid", "profile_id": "v11_cas_8014-09-3", "smiles": "NATURAL:patchouli", "source_fields": ["data/substitution_eval_set_v11.jsonl", "scripts/pimt_v11_build.py:EXTRA_MATERIALS"], "substantivity_log10_predicted": 1.229858370694267, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": []}
{"boiling_point_k": 613.0, "cas": "81-14-1", "descriptor_distribution": {"X": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.5, "h_acceptors": 5.0, "h_donors": 0.0, "heavy_atoms": 21.0, "rotatable_bonds": 3.0, "tpsa": 103.35}, "log10_vapor_pressure_pa": -2.3979400086720375, "logp": 3.6199400000000033, "matched_description_terms_by_class": {"A": ["fatty", "soapy"], "X": ["musk"]}, "molecular_weight": 294.3, "name": "MUSK KETONE", "natural_synthetic": "unknown", "odor_description": "fatty musk soapy dry floral powdery | fatty musk soapy dry floral powdery | musk | fatty musk soapy dry floral powdery", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1008691", "text": "fatty musk soapy dry floral powdery"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1008691.html", "text": "fatty musk soapy dry floral powdery"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1008691_html.html", "text": "musk"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1008691_html.html", "text": "fatty musk soapy dry floral powdery"}], "pimt_version": "v11", "poucher_tier": "base", "profile_id": "v11_cas_81-14-1", "smiles": "CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.7444709365665743, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.004}
{"aliases": [], "boiling_point_k": 603.0, "cas": "81-15-2", "descriptor_distribution": {"A": 0.6666666666666666, "X": 0.3333333333333333}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.5, "h_acceptors": 6.0, "h_donors": 0.0, "heavy_atoms": 21.0, "rotatable_bonds": 3.0, "tpsa": 129.42000000000002}, "log10_vapor_pressure_pa": -3.0, "logp": 3.325540000000003, "matched_description_terms_by_class": {"A": ["fatty", "soapy"], "X": ["musk"]}, "molecular_weight": 297.26, "name": "Musk xylene", "natural_synthetic": "unknown", "odor_description": "fatty dry sweet soapy musk | musk | fatty dry sweet soapy musk | musk | fatty dry sweet soapy musk", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1008751", "text": "fatty dry sweet soapy musk"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1037871.html", "text": "musk"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1008751.html", "text": "fatty dry sweet soapy musk"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1008751_html.html", "text": "musk"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1008751_html.html", "text": "fatty dry sweet soapy musk"}], "pimt_version": "v11", "poucher_tier": "mid", "profile_id": "v11_cas_81-15-2", "smiles": "Cc1c(C(C)(C)C)c([N+](=O)[O-])c(C)c([N+](=O)[O-])c1[N+](=O)[O-]", "source_fields": ["data/aroma_chemicals.jsonl", "data/substitution_eval_set_v11.jsonl", "scripts/pimt_v11_build.py:EXTRA_MATERIALS"], "substantivity_log10_predicted": 1.7494789673592595, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.001}
{"boiling_point_k": null, "cas": "816-66-0", "descriptor_distribution": {"F": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6666666666666666, "h_acceptors": 2.0, "h_donors": 1.0, "heavy_atoms": 9.0, "rotatable_bonds": 3.0, "tpsa": 54.370000000000005}, "log10_vapor_pressure_pa": null, "logp": 0.6861999999999999, "matched_description_terms_by_class": {"F": ["fruity"]}, "molecular_weight": 130.143, "name": "4-methyl-2-oxopentanoic acid", "natural_synthetic": "unknown", "odor_description": "fruity | fruity", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1047101", "text": "fruity"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1047101_html.html", "text": "fruity"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_816-66-0", "smiles": "CC(C)CC(=O)C(=O)O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.517180009672793, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": 583.0, "cas": "83-66-9", "descriptor_distribution": {"F": 0.25, "N": 0.25, "X": 0.5}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.5, "h_acceptors": 5.0, "h_donors": 0.0, "heavy_atoms": 19.0, "rotatable_bonds": 3.0, "tpsa": 95.51}, "log10_vapor_pressure_pa": -3.0, "logp": 3.1175200000000025, "matched_description_terms_by_class": {"F": ["pear"], "N": ["heavy floral"], "X": ["musk", "musky"]}, "molecular_weight": 268.27, "name": "MUSK AMBRETTE", "natural_synthetic": "unknown", "odor_description": "musty sweet ambrette seed | Sweet, yet heavy, floral-musky odor of very good tenacity | dry ambrette musk sweet | musk | musty sweet ambrette seed | Sweet, musky, floral, with a pear shade and a bright note of an ambrette", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1008671", "text": "musty sweet ambrette seed"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 2278, "text": "Sweet, yet heavy, floral-musky odor of very good tenacity"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1057211.html", "text": "dry ambrette musk sweet"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1008671_html.html", "text": "musk"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1008671_html.html", "text": "musty sweet ambrette seed"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1008671_html.html", "text": "Sweet, musky, floral, with a pear shade and a bright note of an ambrette"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_83-66-9", "smiles": "CC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-]", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.7207604429498082, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.001}
{"boiling_point_k": 568.0, "cas": "84-66-2", "descriptor_distribution": {"Z": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.3333333333333333, "h_acceptors": 4.0, "h_donors": 0.0, "heavy_atoms": 16.0, "rotatable_bonds": 4.0, "tpsa": 52.60000000000001}, "log10_vapor_pressure_pa": -2.6989700043360187, "logp": 2.04, "matched_description_terms_by_class": {}, "molecular_weight": 222.24, "name": "DIETHYL PHTHALATE", "natural_synthetic": "unknown", "odor_description": "odorless | odorless", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1004351", "text": "odorless"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1004351.html", "text": "odorless"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_84-66-2", "smiles": "CCOC(=O)C1=CC=CC=C1C(=O)OCC", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.271984994706653, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.002}
{"boiling_point_k": 530.65, "cas": "87-44-5", "descriptor_distribution": {"S": 0.5, "W": 0.5}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.7333333333333333, "h_acceptors": 0.0, "h_donors": 0.0, "heavy_atoms": 15.0, "rotatable_bonds": 0.0, "tpsa": 0.0}, "log10_vapor_pressure_pa": 0.23884647530744274, "logp": 4.7252000000000045, "matched_description_terms_by_class": {"S": ["clove", "spice", "spicy"], "W": ["woody"]}, "molecular_weight": 204.35, "name": "BETA-CARYOPHYLLENE", "natural_synthetic": "unknown", "odor_description": "sweet woody spice clove dry Luebke, William | sweet woody spice clove dry | Occasionally. Woody-spicy, dry and tenacious odor. Many descriptions include the word “clovelike”, but the author finds that the typical “clove-odor” is to IX found only in Clove bud oil and Clove bud absolute - apart from the dried Clove buds proper. However, there is little, if an>, Caryophyllene in the named products, and the Clove-like odor must derive from chemicals other than that hydrocarbon. 1[ is true that there is a similarity to Clove oil, but that oil does contain Caryophyllene and includes it in its odor picture | sweet fresh dry woody spicy | sweet woody spice clove dry; Woody-spicy, dry and tenacious; Robertet; Caryophyllene nat 100% Pure & Natural, Kosher; Spicy, terpenic; Moellhausen; beta-CARYOPHYLLENE 80% Natural; woody, clove note; sweet woody spice clove dry woody dusty oily Woody-spicy dry; Pell Wall Perfumes; beta-Caryophyllene; Sweet, woody-spice, clove, dry. Tenacious; Prodasynth; CARYOPHYLLENE, NATURAL (BETA > 90%; ALPHA+BETA > 9; WOODY, SPICY, DRY, TENACIOUS | spicy | Spicy, terpenic | woody, clove note | sweet woody spice clove dry woody dusty oily Woody-spicy dry | WOODY, SPICY, DRY, TENACIOUS", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "sweet woody spice clove dry Luebke, William"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1060851", "text": "sweet woody spice clove dry"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 534, "text": "Occasionally. Woody-spicy, dry and tenacious odor. Many descriptions include the word “clovelike”, but the author finds that the typical “clove-odor” is to IX found only in Clove bud oil and Clove bud absolute - apart from the dried Clove buds proper. However, there is little, if an>, Caryophyllene in the named products, and the Clove-like odor must derive from chemicals other than that hydrocarbon. 1[ is true that there is a similarity to Clove oil, but that oil does contain Caryophyllene and includes it in its odor picture"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1023631.html", "text": "sweet fresh dry woody spicy"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1060851.html", "text": "sweet woody spice clove dry; Woody-spicy, dry and tenacious; Robertet; Caryophyllene nat 100% Pure & Natural, Kosher; Spicy, terpenic; Moellhausen; beta-CARYOPHYLLENE 80% Natural; woody, clove note; sweet woody spice clove dry woody dusty oily Woody-spicy dry; Pell Wall Perfumes; beta-Caryophyllene; Sweet, woody-spice, clove, dry. Tenacious; Prodasynth; CARYOPHYLLENE, NATURAL (BETA > 90%; ALPHA+BETA > 9; WOODY, SPICY, DRY, TENACIOUS"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1060851_html.html", "text": "spicy"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1060851_html.html", "text": "Spicy, terpenic"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1060851_html.html", "text": "woody, clove note"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1060851_html.html", "text": "sweet woody spice clove dry woody dusty oily Woody-spicy dry"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1060851_html.html", "text": "WOODY, SPICY, DRY, TENACIOUS"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_87-44-5", "smiles": "CC1=CCCC(=C)C2CC(C2CC1)(C)C", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.2992871982022898, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 1.7331911999999998}
{"aliases": ["Anthranilic acid"], "boiling_point_k": null, "cas": "89-43-0", "descriptor_distribution": {"C": 0.3333333333333333, "M": 0.3333333333333333, "N": 0.3333333333333333}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.0, "h_acceptors": 2.0, "h_donors": 2.0, "heavy_atoms": 10.0, "rotatable_bonds": 1.0, "tpsa": 63.32000000000001}, "log10_vapor_pressure_pa": null, "logp": 0.9670000000000001, "matched_description_terms_by_class": {"C": ["orange"], "M": ["muguet"], "N": ["heavy floral"]}, "molecular_weight": 137.138, "name": "Anthranilic acid", "natural_synthetic": "unknown", "odor_description": "floral lily orange blossom sweet | floral | floral lily orange blossom sweet | Neroli, orange, muguet and grape facets | neroli orange, muguet, grape character; sweet heavy, floral, orange-blossom type | neroli orange muguet grape sweet heavy floral orange-blossom | FLORAL,NEROLI,LINDEN,MANDARIN | Floral, orange flower, powerful, warm", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1004281", "text": "floral lily orange blossom sweet"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1004281_html.html", "text": "floral"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1004281_html.html", "text": "floral lily orange blossom sweet"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1004281_html.html", "text": "Neroli, orange, muguet and grape facets"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1004281_html.html", "text": "neroli orange, muguet, grape character; sweet heavy, floral, orange-blossom type"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1004281_html.html", "text": "neroli orange muguet grape sweet heavy floral orange-blossom"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1004281_html.html", "text": "FLORAL,NEROLI,LINDEN,MANDARIN"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1004281_html.html", "text": "Floral, orange flower, powerful, warm"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_89-43-0", "smiles": "Nc1ccccc1C(=O)O", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.4638888491263933, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"aliases": ["Menthol"], "boiling_point_k": null, "cas": "89-78-1", "descriptor_distribution": {"B": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 11.0, "rotatable_bonds": 1.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": null, "logp": 2.439500000000001, "matched_description_terms_by_class": {"B": ["cooling", "menthol", "mentholic", "mint", "minty"], "W": ["woody"]}, "molecular_weight": 156.269, "name": "Menthol", "natural_synthetic": "unknown", "odor_description": "peppermint cool woody | peppermint cool woody; minty-fresh | peppermint cooling mentholic minty; typical-minty, fresh, cool; Mint-like odor with cooling feel; Moellhausen; MENTHOL L- NATURAL 99%; cool, peppermint; typical minty, fresh, cool | mentholic | peppermint cool woody | minty-fresh", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1029671", "text": "peppermint cool woody"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1029671.html", "text": "peppermint cool woody; minty-fresh"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1030471.html", "text": "peppermint cooling mentholic minty; typical-minty, fresh, cool; Mint-like odor with cooling feel; Moellhausen; MENTHOL L- NATURAL 99%; cool, peppermint; typical minty, fresh, cool"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1029671_html.html", "text": "mentholic"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1029671_html.html", "text": "peppermint cool woody"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1029671_html.html", "text": "minty-fresh"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_89-78-1", "smiles": "CC1CCC(C(C)C)C(O)C1", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.2957391198165362, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"aliases": ["Beta-thujone"], "boiling_point_k": null, "cas": "89-86-1", "descriptor_distribution": {"P": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.9, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 11.0, "rotatable_bonds": 0.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 2.401700000000001, "matched_description_terms_by_class": {"P": ["phenolic"]}, "molecular_weight": 152.237, "name": "Beta-thujone", "natural_synthetic": "unknown", "odor_description": "mild phenolic", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1097221", "text": "mild phenolic"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_89-86-1", "smiles": "CC12CCC(C1)C(C)(C)C2=O", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.3705637207865398, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"aliases": ["Guaiacol"], "boiling_point_k": 477.0, "cas": "90-05-1", "descriptor_distribution": {"A": 0.3333333333333333, "F": 0.3333333333333333, "G": 0.3333333333333333}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.14285714285714285, "h_acceptors": 2.0, "h_donors": 1.0, "heavy_atoms": 9.0, "rotatable_bonds": 1.0, "tpsa": 29.46}, "log10_vapor_pressure_pa": 0.6989700043360189, "logp": 1.4008, "matched_description_terms_by_class": {"A": ["fatty"], "E": ["meaty"], "F": ["fruity"], "G": ["green"], "P": ["medicinal", "phenolic"], "S": ["spice", "spicy"], "T": ["burnt", "smoke", "smoky"], "V": ["vanilla"], "W": ["woody"]}, "molecular_weight": 124.14, "name": "guaiacol", "natural_synthetic": "unknown", "odor_description": "phenolic smoke spice vanilla woody | Phenolic, smoky, spicy, medicinal, vanilla and savory meaty with a woody nuance | This Phenolether which was developed in NOTE: There is considerable risk of confusing search of perfume and flavor materials other this name with the names of the following than the conventional members of the Eugenol Aroma-chemicals: family, has never achieved much popularity, para-Allylguaiacol = Eugenol. Dry-peppery, rather choking and green odor 2) from Guaiacol by reaction with Alljlwith slightly fatty and remotely fruity notes | phenolic | phenolic smoke spice vanilla woody | Phenolic, smoky, spicy, medicinal, vanilla and savory meaty with a woody nuance | medicinal; smoky; woody | aromatic, phenolic | aromatic phenolic burnt", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1032271", "text": "phenolic smoke spice vanilla woody"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1032271", "text": "Phenolic, smoky, spicy, medicinal, vanilla and savory meaty with a woody nuance"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 1473, "text": "This Phenolether which was developed in NOTE: There is considerable risk of confusing search of perfume and flavor materials other this name with the names of the following than the conventional members of the Eugenol Aroma-chemicals: family, has never achieved much popularity, para-Allylguaiacol = Eugenol. Dry-peppery, rather choking and green odor 2) from Guaiacol by reaction with Alljlwith slightly fatty and remotely fruity notes"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1032271_html.html", "text": "phenolic"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1032271_html.html", "text": "phenolic smoke spice vanilla woody"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1032271_html.html", "text": "Phenolic, smoky, spicy, medicinal, vanilla and savory meaty with a woody nuance"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1032271_html.html", "text": "medicinal; smoky; woody"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1032271_html.html", "text": "aromatic, phenolic"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1032271_html.html", "text": "aromatic phenolic burnt"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_90-05-1", "smiles": "COC1=CC=CC=C1O", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 0.40106539759166526, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 5.0}
{"aliases": [], "cas": "9000-64-0", "descriptor_distribution": {"A": 0.05555555555555555, "E": 0.05555555555555555, "F": 0.05555555555555555, "G": 0.16666666666666666, "I": 0.05555555555555555, "N": 0.05555555555555555, "P": 0.1111111111111111, "Q": 0.16666666666666666, "S": 0.05555555555555555, "V": 0.05555555555555555, "W": 0.16666666666666666}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {}, "log10_vapor_pressure_pa": null, "logp": null, "matched_description_terms_by_class": {"A": ["waxy"], "E": ["almond"], "F": ["fruity"], "G": ["grassy", "green", "leaf"], "I": ["violet"], "N": ["ylang"], "P": ["honey", "phenolic"], "Q": ["balsam", "balsamic", "tolu"], "S": ["spicy"], "V": ["vanilla"], "W": ["patchouli", "sandalwood", "woody"]}, "molecular_weight": null, "name": "Tolu balsam", "natural_synthetic": "unknown", "odor_description": "floral green grassy waxy woody spicy; floral; waxy; woody; spicy; aromatic; boronia; acacia; Floral, waxy, woody and spicy with an aromatic boronia and cassie undernote; Floral, sweet, honey, powdery, long lasting; Firmenich; MIMOSA PAYS ABS for fragrance; Green, floral, powdery and slightly fruity; A slight woody, almond-like note differentiates it from; other origins where the green facet is accentuated; IFF; Mimosa Absolute France; Floral, green, watery with violet leaf, waxy and honey undertones | floral green grassy waxy woody spicy; Green, floral, powdery and slightly fruity; green effect together with fruity melon and cucumber; nuances; Firmenich; MIMOSA ABS Kosher for flavor | sweet balsam cinnamyl woody; sweet balsamic vanilla spicy plum sweet-floral scent peppery-undertone. rich balsamic-floral; Blends-well-with - l with mimosa ylang ylang sandalwood labdanum neroli patchouli cedarwood and oriental spicy and floral bases; Firmenich; TOLU BAUME RES TYPE for fragrance; Sweet, balsamic, vanilla-like, cinnamic, phenolic; It brings a warm and sweet effect; TOLU RES TYPE NAT for fragrance; Among the ambery and spicy scents, it offers sweet; vanilla-like notes; TOLU RES TYPE NAT for flavor", "odor_descriptions": [{"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/ab1018951.html", "text": "floral green grassy waxy woody spicy; floral; waxy; woody; spicy; aromatic; boronia; acacia; Floral, waxy, woody and spicy with an aromatic boronia and cassie undernote; Floral, sweet, honey, powdery, long lasting; Firmenich; MIMOSA PAYS ABS for fragrance; Green, floral, powdery and slightly fruity; A slight woody, almond-like note differentiates it from; other origins where the green facet is accentuated; IFF; Mimosa Absolute France; Floral, green, watery with violet leaf, waxy and honey undertones"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/ab1661001.html", "text": "floral green grassy waxy woody spicy; Green, floral, powdery and slightly fruity; green effect together with fruity melon and cucumber; nuances; Firmenich; MIMOSA ABS Kosher for flavor"}, {"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rs1051041.html", "text": "sweet balsam cinnamyl woody; sweet balsamic vanilla spicy plum sweet-floral scent peppery-undertone. rich balsamic-floral; Blends-well-with - l with mimosa ylang ylang sandalwood labdanum neroli patchouli cedarwood and oriental spicy and floral bases; Firmenich; TOLU BAUME RES TYPE for fragrance; Sweet, balsamic, vanilla-like, cinnamic, phenolic; It brings a warm and sweet effect; TOLU RES TYPE NAT for fragrance; Among the ambery and spicy scents, it offers sweet; vanilla-like notes; TOLU RES TYPE NAT for flavor"}], "pimt_version": "v11", "poucher_tier": "base", "profile_id": "v11_cas_9000-64-0", "source_fields": ["data/substitution_eval_set_v11.jsonl"], "substantivity_log10_predicted": 1.229858370694267, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": []}
{"aliases": [], "cas": "90028-68-5", "descriptor_distribution": {"F": 0.1111111111111111, "G": 0.1111111111111111, "H": 0.1111111111111111, "W": 0.2222222222222222, "Y": 0.4444444444444444}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {}, "log10_vapor_pressure_pa": null, "logp": null, "matched_description_terms_by_class": {"F": ["fruity"], "G": ["green"], "H": ["herbal"], "W": ["wood", "woody"], "Y": ["earthy", "marine", "mossy", "seaweed"]}, "molecular_weight": null, "name": "Oakmoss absolute", "natural_synthetic": "natural", "odor_description": "green woody earthy musty mossy oily wood; green; herbal; woody; mossy; seaweed; earthy; hay; tobacco; Green, herbal, woody, mossy, seaweed, earthy, hay and tobacco-like; Stronger although drier than the original absolute with an enhanced fruity note and a marine dry down", "odor_descriptions": [{"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/ab1009131.html", "text": "green woody earthy musty mossy oily wood; green; herbal; woody; mossy; seaweed; earthy; hay; tobacco; Green, herbal, woody, mossy, seaweed, earthy, hay and tobacco-like; Stronger although drier than the original absolute with an enhanced fruity note and a marine dry down"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_90028-68-5", "smiles": "NATURAL:oakmoss", "source_fields": ["data/substitution_eval_set_v11.jsonl", "scripts/pimt_v11_build.py:EXTRA_MATERIALS"], "substantivity_log10_predicted": 1.229858370694267, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": []}
{"aliases": ["Coumarin", "Coumarin 10%"], "boiling_point_k": 572.15, "cas": "91-64-5", "descriptor_distribution": {"V": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.0, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 11.0, "rotatable_bonds": 0.0, "tpsa": 30.21}, "log10_vapor_pressure_pa": 1.124903123000606, "logp": 1.793, "matched_description_terms_by_class": {"C": ["citrus", "orange"], "D": ["creamy"], "E": ["almond", "nut", "nutty"], "H": ["herbaceous", "herbal", "lavender"], "P": ["phenolic"], "Q": ["balsamic"], "R": ["rose"], "S": ["cinnamon", "spice", "spicy"], "V": ["coumarin", "coumarinic", "tonka", "vanilla"], "Y": ["oakmoss"]}, "molecular_weight": 146.14499999999998, "name": "Coumarin", "natural_synthetic": "unknown", "odor_description": "at 10.00 % in dipropylene glycol. sweet hay tonka new mown hay Luebke, William | sweet hay tonka new mown hay | Sweet, herbaceous-warm, somewhat spicy odor, in extreme dilution more haylike, nutIike, tobacco-like. A classical masking agent for lodoform odor, Phenolic odors, Quinoline odors, etc | sweet hay tonka new mown hay; Givaudan Corporation; Moellhausen; COUMARINE; sweet, stinging, coconut note; Pell Wall Perfumes; Coumarin; Sweet, hay, tonka, new-mown-hay; Arctander describes it as “Sweet, herbaceous-warm, somewhat spicy odor, in extreme dilution more haylike, nut- Iike, tobacco-like…; Almost a standard ingredient in Fougère types with Amylsalicylate and Lavender-notes, with or without Oakmoss.” | sweet tonka coumarinic coconut herbal cinnamon balsamic; sweet; creamy; coconut; coumarinic; vanilla; spicy; Sweet, creamy, coconut, coumarin, vanilla with a slight spice nuance; almond; coconut; creamy; herbaceous; sweet; vanilla; nutty; tobacco; sweet, cocoa; sweet rose coumarin tonka herbal sweet aromatic coumarin coconut; Perfumery Laboratory; TONCAINOL; Sweet, vanilla with bright notes of beans; Indukern F&F; DIHYDROCOUMARIN NATURAL; SWEET, AROMATIC, COUMARIN, CINNAMON | fresh; citrus; bitter; orange; floral; orange peel; fresh citrus bitter orange floral | tonka | sweet hay tonka new mown hay", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "at 10.00 % in dipropylene glycol. sweet hay tonka new mown hay Luebke, William"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1003831", "text": "sweet hay tonka new mown hay"}, {"join_method": "verified-cas-bridge", "source": "arctander", "source_ref": 704, "text": "Sweet, herbaceous-warm, somewhat spicy odor, in extreme dilution more haylike, nutIike, tobacco-like. A classical masking agent for lodoform odor, Phenolic odors, Quinoline odors, etc"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1003832.html", "text": "sweet hay tonka new mown hay; Givaudan Corporation; Moellhausen; COUMARINE; sweet, stinging, coconut note; Pell Wall Perfumes; Coumarin; Sweet, hay, tonka, new-mown-hay; Arctander describes it as “Sweet, herbaceous-warm, somewhat spicy odor, in extreme dilution more haylike, nut- Iike, tobacco-like…; Almost a standard ingredient in Fougère types with Amylsalicylate and Lavender-notes, with or without Oakmoss.”"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1001531.html", "text": "sweet tonka coumarinic coconut herbal cinnamon balsamic; sweet; creamy; coconut; coumarinic; vanilla; spicy; Sweet, creamy, coconut, coumarin, vanilla with a slight spice nuance; almond; coconut; creamy; herbaceous; sweet; vanilla; nutty; tobacco; sweet, cocoa; sweet rose coumarin tonka herbal sweet aromatic coumarin coconut; Perfumery Laboratory; TONCAINOL; Sweet, vanilla with bright notes of beans; Indukern F&F; DIHYDROCOUMARIN NATURAL; SWEET, AROMATIC, COUMARIN, CINNAMON"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/es1101891.html", "text": "fresh; citrus; bitter; orange; floral; orange peel; fresh citrus bitter orange floral"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1003831_html.html", "text": "tonka"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1003831_html.html", "text": "sweet hay tonka new mown hay"}], "pimt_version": "v11", "poucher_tier": "mid", "profile_id": "v11_cas_91-64-5", "smiles": "O=c1ccc2ccccc2o1", "source_fields": ["data/aroma_chemicals.jsonl", "data/substitution_eval_set_v11.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.6355232646922482, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 13.332239999999999}
{"aliases": ["Cis-3-hexenol", "Cis-3-hexenol 1%", "cis-3-Hexenol"], "boiling_point_k": null, "cas": "928-96-1", "descriptor_distribution": {"G": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6666666666666666, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 7.0, "rotatable_bonds": 3.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": null, "logp": 1.335, "matched_description_terms_by_class": {"C": ["citrus"], "E": ["vegetable"], "F": ["apple"], "G": ["cut grass", "foliage", "grassy", "green", "leaf", "leafy"], "H": ["herbaceous", "herbal"], "M": ["muguet"], "Y": ["oakmoss"]}, "molecular_weight": 100.161, "name": "cis-3-Hexenol", "natural_synthetic": "unknown", "odor_description": "fresh green cut grass foliage vegetable herbal oily | Green, grassy, melon rind-like with a pungent freshness | Powerful and intensely green, grassy odor | fresh green cut grass foliage vegetable herbal oily; green; grassy; melon rind; pungent; Green, grassy, melon rind-like with a pungent freshness; Powerful, fresh, green grass; Use small amounts for fresh topnotes in delicate floral fragrances such as muguet or lilac; fresh natural-green cut-grass leafy Powerful and intensely green grassy; Blends-well-with - Artificial Ess. Oils Galbanum Oakmoss; Pell Wall Perfumes; cis-3-Hexenol; Green, grassy, foliage. Powerful; Robertet; Cis-3-hexenol nat 100% Pure & Natural, Kosher; Green, powerful, herbaceous, freshly-cut grass; FCI SAS; CIS-3-HEXENOL; Powerful and diffusive foliage green odor with typical cutted grass, fresh top note; Nagar Haveli Perfumes & Aromatics; Cis-3-Hexenol 98% min. Natural; Fresh green cut grass foliage vegetable herbal oily; Firmenich; CIS-3-HEXENOL NAT Kosher for flavor; Powerful green, fresh, grass and leaf note reminiscent of freshly cut grass | fresh green cut grass foliage vegetable herbal oily; green; grassy; melon rind; pungent; Green, grassy, melon rind-like with a pungent freshness; Powerful, fresh, green grass; Use small amounts for fresh topnotes in delicate floral fragrances such as muguet or lilac; Fresh, Green Grassy, Herbaceous; Suggested Uses: Apple, Blackberry, Citrus Fruits, Cranberry, Hard Fruits, Soft Fruits, Tea, Vegetables; fresh natural-green cut-grass leafy Powerful and intensely green grassy; Blends-well-with - Artificial Ess. Oils Galbanum Oakmoss; Pell Wall Perfumes; cis-3-Hexenol; Green, grassy, foliage. Powerful; Robertet; Cis-3-hexenol nat 100% Pure & Natural, Kosher; Green, powerful, herbaceous, freshly-cut grass; FCI SAS; CIS-3-HEXENOL; Powerful and diffusive foliage green odor with typical cutted grass, fresh top note; Nagar Haveli Perfumes & Aromatics; Cis-3-Hexenol 98% min. Natural; Fresh green cut grass foliage vegetable herbal oily | green | fresh green cut grass foliage vegetable herbal oily | Green, grassy, melon rind-like with a pungent freshness | Powerful, fresh, green grass Use small amounts for fresh topnotes in delicate floral fragrances such as muguet or lilac | fresh natural-green cut-grass leafy Powerful and intensely green grassy Blends-well-with - Artificial Ess. Oils Galbanum Oakmoss | Green, powerful, herbaceous, freshly-cut grass | Powerful and diffusive foliage green odor with typical cutted grass, fresh top note | Powerful green, fresh, grass and leaf note reminiscent of freshly cut grass", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1005931", "text": "fresh green cut grass foliage vegetable herbal oily"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1005931", "text": "Green, grassy, melon rind-like with a pungent freshness"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 1604, "text": "Powerful and intensely green, grassy odor"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1005931.html", "text": "fresh green cut grass foliage vegetable herbal oily; green; grassy; melon rind; pungent; Green, grassy, melon rind-like with a pungent freshness; Powerful, fresh, green grass; Use small amounts for fresh topnotes in delicate floral fragrances such as muguet or lilac; fresh natural-green cut-grass leafy Powerful and intensely green grassy; Blends-well-with - Artificial Ess. Oils Galbanum Oakmoss; Pell Wall Perfumes; cis-3-Hexenol; Green, grassy, foliage. Powerful; Robertet; Cis-3-hexenol nat 100% Pure & Natural, Kosher; Green, powerful, herbaceous, freshly-cut grass; FCI SAS; CIS-3-HEXENOL; Powerful and diffusive foliage green odor with typical cutted grass, fresh top note; Nagar Haveli Perfumes & Aromatics; Cis-3-Hexenol 98% min. Natural; Fresh green cut grass foliage vegetable herbal oily; Firmenich; CIS-3-HEXENOL NAT Kosher for flavor; Powerful green, fresh, grass and leaf note reminiscent of freshly cut grass"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1005932.html", "text": "fresh green cut grass foliage vegetable herbal oily; green; grassy; melon rind; pungent; Green, grassy, melon rind-like with a pungent freshness; Powerful, fresh, green grass; Use small amounts for fresh topnotes in delicate floral fragrances such as muguet or lilac; Fresh, Green Grassy, Herbaceous; Suggested Uses: Apple, Blackberry, Citrus Fruits, Cranberry, Hard Fruits, Soft Fruits, Tea, Vegetables; fresh natural-green cut-grass leafy Powerful and intensely green grassy; Blends-well-with - Artificial Ess. Oils Galbanum Oakmoss; Pell Wall Perfumes; cis-3-Hexenol; Green, grassy, foliage. Powerful; Robertet; Cis-3-hexenol nat 100% Pure & Natural, Kosher; Green, powerful, herbaceous, freshly-cut grass; FCI SAS; CIS-3-HEXENOL; Powerful and diffusive foliage green odor with typical cutted grass, fresh top note; Nagar Haveli Perfumes & Aromatics; Cis-3-Hexenol 98% min. Natural; Fresh green cut grass foliage vegetable herbal oily"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1005931_html.html", "text": "green"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1005931_html.html", "text": "fresh green cut grass foliage vegetable herbal oily"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1005931_html.html", "text": "Green, grassy, melon rind-like with a pungent freshness"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1005931_html.html", "text": "Powerful, fresh, green grass Use small amounts for fresh topnotes in delicate floral fragrances such as muguet or lilac"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1005931_html.html", "text": "fresh natural-green cut-grass leafy Powerful and intensely green grassy Blends-well-with - Artificial Ess. Oils Galbanum Oakmoss"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1005931_html.html", "text": "Green, powerful, herbaceous, freshly-cut grass"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1005931_html.html", "text": "Powerful and diffusive foliage green odor with typical cutted grass, fresh top note"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1005931_html.html", "text": "Powerful green, fresh, grass and leaf note reminiscent of freshly cut grass"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_928-96-1", "smiles": "CC/C=C/CCO", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.4092818321122051, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"aliases": ["cis-3-Hexenyl acetate"], "boiling_point_k": null, "cas": "928-97-2", "descriptor_distribution": {"A": 0.08333333333333333, "F": 0.25, "G": 0.4166666666666667, "H": 0.08333333333333333, "M": 0.08333333333333333, "Y": 0.08333333333333333}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.625, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 10.0, "rotatable_bonds": 4.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 1.9058, "matched_description_terms_by_class": {"A": ["fatty"], "F": ["apple", "fruity", "pear"], "G": ["cut grass", "grassy", "green", "leaf", "leafy"], "H": ["herbaceous"], "M": ["muguet"], "Y": ["earthy"]}, "molecular_weight": 142.198, "name": "cis-3-Hexenyl acetate", "natural_synthetic": "unknown", "odor_description": "green cortex privet leafy floral petal oily earthy | Intensely green, sharp-fruity and very diffusive odor, in dilution reminiscent of unripe Banana peel | fresh green sweet fruity banana apple grassy; fresh; green; sweet; fruity; apple; pear; melon; Fresh green sweet fruity with apple, pear and melon nuances; Sharp fruity-green, sweet, green banana-like; Adds natural freshness to delicate florals (Muguet, Narcisse, Lilac, etc); also provides green topnotes to other fragrance types; green, light floreal; fresh green sweet fruity apple pear melon green banana fruity-green floral fresh; Blends-well-with - +Cashmeran; Pell Wall Perfumes; cis-3-Hexenyl Acetate; Fresh, green-banana, sweet, fruity-apple and pear. Diffusive; IFF; Intensely green, freshly cut grass, slightly fruity; FCI SAS; CIS-3-HEXENYL ACETATE; Very powerful green note with a fruity fresh natural lift; Nagar Haveli Perfumes & Aromatics; Cis-3-Hexenyl acetate Natural; Fresh green sweet fruity banana apple grassy; Firmenich; CIS-3-HEXENYL ACETATE NAT Kosher for flavor; Powerful green, fruity, pear and banana note | green | green cortex privet leafy floral petal oily earthy | Intensely green, somewhat bitter, earthy, fatty Used for a green topnote in herbaceous fragrances | An almost perfect green leaf", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1040181", "text": "green cortex privet leafy floral petal oily earthy"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 1608, "text": "Intensely green, sharp-fruity and very diffusive odor, in dilution reminiscent of unripe Banana peel"}, {"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1001471.html", "text": "fresh green sweet fruity banana apple grassy; fresh; green; sweet; fruity; apple; pear; melon; Fresh green sweet fruity with apple, pear and melon nuances; Sharp fruity-green, sweet, green banana-like; Adds natural freshness to delicate florals (Muguet, Narcisse, Lilac, etc); also provides green topnotes to other fragrance types; green, light floreal; fresh green sweet fruity apple pear melon green banana fruity-green floral fresh; Blends-well-with - +Cashmeran; Pell Wall Perfumes; cis-3-Hexenyl Acetate; Fresh, green-banana, sweet, fruity-apple and pear. Diffusive; IFF; Intensely green, freshly cut grass, slightly fruity; FCI SAS; CIS-3-HEXENYL ACETATE; Very powerful green note with a fruity fresh natural lift; Nagar Haveli Perfumes & Aromatics; Cis-3-Hexenyl acetate Natural; Fresh green sweet fruity banana apple grassy; Firmenich; CIS-3-HEXENYL ACETATE NAT Kosher for flavor; Powerful green, fruity, pear and banana note"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1040181_html.html", "text": "green"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1040181_html.html", "text": "green cortex privet leafy floral petal oily earthy"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1040181_html.html", "text": "Intensely green, somewhat bitter, earthy, fatty Used for a green topnote in herbaceous fragrances"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1040181_html.html", "text": "An almost perfect green leaf"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_928-97-2", "smiles": "CC/C=C/CCOC(C)=O", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 1.1353197991301958, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": 472.0, "cas": "93-58-3", "descriptor_distribution": {"E": 0.1, "F": 0.2, "N": 0.3, "P": 0.1, "W": 0.2, "Y": 0.1}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.125, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 10.0, "rotatable_bonds": 1.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": 1.146128035678238, "logp": 1.4732, "matched_description_terms_by_class": {"E": ["almond"], "F": ["cherry", "fruity"], "N": ["narcotic", "tuberose", "ylang"], "P": ["phenolic"], "W": ["sandalwood", "vetiver"], "Y": ["oakmoss"]}, "molecular_weight": 136.15, "name": "METHYL BENZOATE", "natural_synthetic": "unknown", "odor_description": "Chemical with a phenolic and cherry pit note | phenolic wintergreen almond floral cananga | phenolic wintergreen almond floral cananga; chemical; phenolic; cherry; Chemical with a phenolic and cherry pit note; strong phenolic, similar to cresol/wintergreen oil, sweet-floral like ylang ylang, tuberose; aromatic, sweet floral with a fruity undertone; harsh wintergreen cananga aromatic sweet fruity-narcotic-floral fruity Pungent heavy-sweet; Blends-well-with - +Oakmoss +Sandalwood +Musks +para-Tolyl Methyl Ether +Vetiver Cinnamic Alcohol | floral; ylang; orangeflower; grape; floral ylang orangeflower grape | phenolic | phenolic wintergreen almond floral cananga", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1015012", "text": "Chemical with a phenolic and cherry pit note"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1015011", "text": "phenolic wintergreen almond floral cananga"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1015012.html", "text": "phenolic wintergreen almond floral cananga; chemical; phenolic; cherry; Chemical with a phenolic and cherry pit note; strong phenolic, similar to cresol/wintergreen oil, sweet-floral like ylang ylang, tuberose; aromatic, sweet floral with a fruity undertone; harsh wintergreen cananga aromatic sweet fruity-narcotic-floral fruity Pungent heavy-sweet; Blends-well-with - +Oakmoss +Sandalwood +Musks +para-Tolyl Methyl Ether +Vetiver Cinnamic Alcohol"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1258521.html", "text": "floral; ylang; orangeflower; grape; floral ylang orangeflower grape"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1015011_html.html", "text": "phenolic"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1015011_html.html", "text": "phenolic wintergreen almond floral cananga"}], "pimt_version": "v11", "poucher_tier": "top", "profile_id": "v11_cas_93-58-3", "smiles": "COC(=O)C1=CC=CC=C1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 0.3593225876191824, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 14.0}
{"boiling_point_k": 525.65, "cas": "97-53-0", "descriptor_distribution": {"Q": 0.5, "S": 0.5}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.2, "h_acceptors": 2.0, "h_donors": 1.0, "heavy_atoms": 12.0, "rotatable_bonds": 3.0, "tpsa": 29.46}, "log10_vapor_pressure_pa": 0.124903123000606, "logp": 2.1293, "matched_description_terms_by_class": {"A": ["fatty"], "C": ["bergamot"], "F": ["fruity"], "G": ["leaf"], "J": ["jasmin"], "N": ["ylang"], "P": ["phenolic"], "Q": ["balsam", "balsamic"], "R": ["geranium"], "S": ["cinnamon", "clove", "spicy"], "T": ["smoky"], "W": ["woody"]}, "molecular_weight": 164.2, "name": "eugenol", "natural_synthetic": "unknown", "odor_description": "Sweet, spicy, clove like, woody, with phenolic savory ham and bacon notes and cinnamon and allspice nuances Mosciano, Gerard P&F 26, No. 3, 80, (2001) Flavor Type: spicy spicy clove allspice aromatic phenolic woody oriental Taste Description: spicy clove allspice aromatic phenolic woody oriental Luebke, William | sweet spicy clove woody | Sweet, spicy, clove like, woody, with phenolic savory ham and bacon notes and cinnamon and allspice nuances | Powerful, warm-spicy, rather dry and almost sharp odor, drier and harder than that of Clove bud oil, less peppery-woody than that of Clove oil | sweet spicy clove woody; Givaudan Corporation; sweet; spicy; clove; woody; phenolic; savory; ham; bacon; cinnamon; allspice; Sweet, spicy, clove like, woody, with phenolic savory ham and bacon notes and cinnamon and allspice nuances; spicy, clove leaf; pungent spicy clove warm spicy clove Powerful warm-spicy rather dry and almost sharp; BLENDS WITH - +Bergamot +Geranium +Ylang +Petitgrain +Jasmin Gums; Pell Wall Perfumes; Eugenol; Sweet, spicy-clove, woody, dry, with phenolic, cinnamon and allspice nuances; Prodasynth; EUGENOL, NATURAL > 99; STRONG, CLOVE-LIKE, SPICY | sweet spicy clove woody; Givaudan Corporation; sweet; spicy; clove; woody; phenolic; savory; ham; bacon; cinnamon; allspice; Sweet, spicy, clove like, woody, with phenolic savory ham and bacon notes and cinnamon and allspice nuances; spicy, clove leaf; pungent spicy clove warm spicy clove Powerful warm-spicy rather dry and almost sharp; BLENDS WITH - +Bergamot +Geranium +Ylang +Petitgrain +Jasmin Gums; Pell Wall Perfumes; Eugenol; Sweet, spicy-clove, woody, dry, with phenolic, cinnamon and allspice nuances; Prodasynth; EUGENOL, NATURAL (> 99%); STRONG, CLOVE-LIKE, SPICY; IFF; Eugenol Nat Ex Cloves Leaf Oil; Typical of eugenol, spicy, woody, phenolic | spicy clove blossom carnation woody; mildly spicy, like clove blossom oil; sweet aromatic, spicy, woody, smoky, fatty; Sweet-warm, spicy-clove, woody, floral, tea; Prodasynth; METHYL ISOEUGENOL (SUM OF ISOMERS > 99%); SPICY, LIKE CLOVE BLOSSOM; Spicy, woody, floral, carnation | clove sharp spicy sweet phenolic powdery allspice; A drier, fresher and less sweet edible odor than Eugenol. It is very diffusive and recalls the freshness of bay leaf and pimento leaf oils; It gives fresher and more floral perfumery effects compared with; Eugenol and has more top note impact. Goes very well in masculine; notes, fougere, chypre and orientals; Pell Wall Perfumes; Dihydroeugenol; Sweet, spicy-clove, woody, powdery, phenolic, allspice; Arctander describes it as “Warm-spicy, sweet and slightly floral-balsamic odor, reminiscent of Eugenol, but milder and sweeter than this | sweet spicy powdery floral carnation balsam; Sweety Fruity, Balsamic, Carnation notes | spicy | sweet spicy clove woody | spicy, clove leaf | pungent spicy clove warm spicy clove Powerful warm-spicy rather dry and almost sharp BLENDS WITH - +Bergamot +Geranium +Ylang +Petitgrain +Jasmin Gums | STRONG, CLOVE-LIKE, SPICY | Typical of eugenol, spicy, woody, phenolic", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "Sweet, spicy, clove like, woody, with phenolic savory ham and bacon notes and cinnamon and allspice nuances Mosciano, Gerard P&F 26, No. 3, 80, (2001) Flavor Type: spicy spicy clove allspice aromatic phenolic woody oriental Taste Description: spicy clove allspice aromatic phenolic woody oriental Luebke, William"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1004991", "text": "sweet spicy clove woody"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1004991", "text": "Sweet, spicy, clove like, woody, with phenolic savory ham and bacon notes and cinnamon and allspice nuances"}, {"join_method": "verified-cas-bridge", "source": "arctander", "source_ref": 1369, "text": "Powerful, warm-spicy, rather dry and almost sharp odor, drier and harder than that of Clove bud oil, less peppery-woody than that of Clove oil"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1004992.html", "text": "sweet spicy clove woody; Givaudan Corporation; sweet; spicy; clove; woody; phenolic; savory; ham; bacon; cinnamon; allspice; Sweet, spicy, clove like, woody, with phenolic savory ham and bacon notes and cinnamon and allspice nuances; spicy, clove leaf; pungent spicy clove warm spicy clove Powerful warm-spicy rather dry and almost sharp; BLENDS WITH - +Bergamot +Geranium +Ylang +Petitgrain +Jasmin Gums; Pell Wall Perfumes; Eugenol; Sweet, spicy-clove, woody, dry, with phenolic, cinnamon and allspice nuances; Prodasynth; EUGENOL, NATURAL > 99; STRONG, CLOVE-LIKE, SPICY"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1004991.html", "text": "sweet spicy clove woody; Givaudan Corporation; sweet; spicy; clove; woody; phenolic; savory; ham; bacon; cinnamon; allspice; Sweet, spicy, clove like, woody, with phenolic savory ham and bacon notes and cinnamon and allspice nuances; spicy, clove leaf; pungent spicy clove warm spicy clove Powerful warm-spicy rather dry and almost sharp; BLENDS WITH - +Bergamot +Geranium +Ylang +Petitgrain +Jasmin Gums; Pell Wall Perfumes; Eugenol; Sweet, spicy-clove, woody, dry, with phenolic, cinnamon and allspice nuances; Prodasynth; EUGENOL, NATURAL (> 99%); STRONG, CLOVE-LIKE, SPICY; IFF; Eugenol Nat Ex Cloves Leaf Oil; Typical of eugenol, spicy, woody, phenolic"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1011132.html", "text": "spicy clove blossom carnation woody; mildly spicy, like clove blossom oil; sweet aromatic, spicy, woody, smoky, fatty; Sweet-warm, spicy-clove, woody, floral, tea; Prodasynth; METHYL ISOEUGENOL (SUM OF ISOMERS > 99%); SPICY, LIKE CLOVE BLOSSOM; Spicy, woody, floral, carnation"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1017131.html", "text": "clove sharp spicy sweet phenolic powdery allspice; A drier, fresher and less sweet edible odor than Eugenol. It is very diffusive and recalls the freshness of bay leaf and pimento leaf oils; It gives fresher and more floral perfumery effects compared with; Eugenol and has more top note impact. Goes very well in masculine; notes, fougere, chypre and orientals; Pell Wall Perfumes; Dihydroeugenol; Sweet, spicy-clove, woody, powdery, phenolic, allspice; Arctander describes it as “Warm-spicy, sweet and slightly floral-balsamic odor, reminiscent of Eugenol, but milder and sweeter than this"}, {"join_method": "formula-link-exact-cas", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1007432.html", "text": "sweet spicy powdery floral carnation balsam; Sweety Fruity, Balsamic, Carnation notes"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1004991_html.html", "text": "spicy"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1004991_html.html", "text": "sweet spicy clove woody"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1004991_html.html", "text": "spicy, clove leaf"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1004991_html.html", "text": "pungent spicy clove warm spicy clove Powerful warm-spicy rather dry and almost sharp BLENDS WITH - +Bergamot +Geranium +Ylang +Petitgrain +Jasmin Gums"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1004991_html.html", "text": "STRONG, CLOVE-LIKE, SPICY"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1004991_html.html", "text": "Typical of eugenol, spicy, woody, phenolic"}], "pimt_version": "v11", "poucher_tier": "mid", "profile_id": "v11_cas_97-53-0", "smiles": "COC1=C(C=CC(=C1)CC=C)O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4864115829418707, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 1.333224}
{"aliases": [], "boiling_point_k": 543.0, "cas": "97-54-1", "descriptor_distribution": {"S": 0.6666666666666666, "W": 0.3333333333333333}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.2, "h_acceptors": 2.0, "h_donors": 1.0, "heavy_atoms": 12.0, "rotatable_bonds": 2.0, "tpsa": 29.46}, "log10_vapor_pressure_pa": -0.3010299956639812, "logp": 2.4339000000000013, "matched_description_terms_by_class": {"S": ["clove", "spicy"], "W": ["woody"]}, "molecular_weight": 164.2, "name": "Isoeugenol", "natural_synthetic": "unknown", "odor_description": "sweet spicy clove woody allspice carnation floral | Sweet spicy, clove-like odor with a woody nuance | sweet spicy clove woody allspice carnation floral; sweet; spicy; clove; woody; Sweet spicy, clove-like odor with a woody nuance; Sweet, spicy aroma of carnation with woody and floral hues | spicy | Sweet spicy, clove-like odor with a woody nuance | Sweet, spicy aroma of carnation with woody and floral hues", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1006911", "text": "sweet spicy clove woody allspice carnation floral"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1006911", "text": "Sweet spicy, clove-like odor with a woody nuance"}, {"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1006911.html", "text": "sweet spicy clove woody allspice carnation floral; sweet; spicy; clove; woody; Sweet spicy, clove-like odor with a woody nuance; Sweet, spicy aroma of carnation with woody and floral hues"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1006911_html.html", "text": "spicy"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1006911_html.html", "text": "Sweet spicy, clove-like odor with a woody nuance"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1006911_html.html", "text": "Sweet, spicy aroma of carnation with woody and floral hues"}], "pimt_version": "v11", "poucher_tier": "base", "profile_id": "v11_cas_97-54-1", "smiles": "CC=CC1=CC(=C(C=C1)O)OC", "source_fields": ["data/aroma_chemicals.jsonl", "data/substitution_eval_set_v11.jsonl"], "substantivity_log10_predicted": 1.7147824294644958, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 0.5}
{"boiling_point_k": null, "cas": "99-50-3", "descriptor_distribution": {"P": 0.5, "Q": 0.5}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.0, "h_acceptors": 3.0, "h_donors": 3.0, "heavy_atoms": 11.0, "rotatable_bonds": 1.0, "tpsa": 77.76}, "log10_vapor_pressure_pa": null, "logp": 0.7959999999999998, "matched_description_terms_by_class": {"P": ["phenolic"], "Q": ["balsamic"]}, "molecular_weight": 154.12099999999998, "name": "3,4-DIHYDROXYBENZOIC ACID", "natural_synthetic": "unknown", "odor_description": "mild phenolic balsamic | phenolic", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1183421", "text": "mild phenolic balsamic"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1183421_html.html", "text": "phenolic"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_99-50-3", "smiles": "O=C(O)c1ccc(O)c(O)c1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.568672506973413, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"aliases": ["Gamma-terpinene", "Terpinen-4-ol"], "boiling_point_k": 455.15, "cas": "99-85-4", "descriptor_distribution": {"W": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6, "h_acceptors": 0.0, "h_donors": 0.0, "heavy_atoms": 10.0, "rotatable_bonds": 1.0, "tpsa": 0.0}, "log10_vapor_pressure_pa": 2.15631158725223, "logp": 3.308900000000002, "matched_description_terms_by_class": {"C": ["citrus", "lemon", "lime"], "H": ["herbal"], "S": ["spicy"], "W": ["woody"]}, "molecular_weight": 136.23, "name": "GAMMA-TERPINENE", "natural_synthetic": "unknown", "odor_description": "at 10.00 % in dipropylene glycol. oily woody terpene lemon/lime tropical herbal Luebke, William | oily woody terpene lemon/lime tropical herbal | Terpy, sweet, citrus, with tropical and lime nuances | It has a refreshingly herbaceouscitrusy odor, not as lemony as the alphaisomer, but somewhat warmer, with equally poor tenacity. Dry-woody, piney and somewhat musty odor of moderate tenacity | terpenic | oily woody terpene lemon/lime tropical herbal | Terpy, sweet, citrus, with tropical and lime nuances | HERBAL, CITRUS, LEMON, SPICY", "odor_descriptions": [{"join_method": "exact-cas", "source": "aroma-chemical-registry", "source_ref": "data/aroma_chemicals.jsonl", "text": "at 10.00 % in dipropylene glycol. oily woody terpene lemon/lime tropical herbal Luebke, William"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1017031", "text": "oily woody terpene lemon/lime tropical herbal"}, {"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1017031", "text": "Terpy, sweet, citrus, with tropical and lime nuances"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 2874, "text": "It has a refreshingly herbaceouscitrusy odor, not as lemony as the alphaisomer, but somewhat warmer, with equally poor tenacity. Dry-woody, piney and somewhat musty odor of moderate tenacity"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1017031_html.html", "text": "terpenic"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1017031_html.html", "text": "oily woody terpene lemon/lime tropical herbal"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1017031_html.html", "text": "Terpy, sweet, citrus, with tropical and lime nuances"}, {"join_method": "page-title-exact-cas-structured-odor-row", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1017031_html.html", "text": "HERBAL, CITRUS, LEMON, SPICY"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_99-85-4", "smiles": "CC1=CCC(=CC1)C(C)C", "source_fields": ["data/aroma_chemicals.jsonl", "src/pino/materials.py"], "substantivity_log10_predicted": 0.6110477531536422, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": 143.32157999999998}
{"boiling_point_k": null, "cas": "99-96-7", "descriptor_distribution": {"E": 0.5, "P": 0.5}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.0, "h_acceptors": 2.0, "h_donors": 2.0, "heavy_atoms": 10.0, "rotatable_bonds": 1.0, "tpsa": 57.53}, "log10_vapor_pressure_pa": null, "logp": 1.0903999999999996, "matched_description_terms_by_class": {"E": ["nutty"], "P": ["phenolic"]}, "molecular_weight": 138.12199999999999, "name": "4-HYDROXYBENZOIC ACID", "natural_synthetic": "unknown", "odor_description": "phenolic nutty | phenolic", "odor_descriptions": [{"join_method": "tgsc-id-to-unique-exact-cas", "source": "goodscents-pyrfume-mirror", "source_ref": "1040201", "text": "phenolic nutty"}, {"join_method": "page-title-exact-cas", "source": "goodscents-html-cache", "source_ref": "https___www_thegoodscentscompany_com_data_rw1040201_html.html", "text": "phenolic"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_99-96-7", "smiles": "O=C(O)c1ccc(O)cc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5075967353725332, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:BrC=Cc1ccccc1", "descriptor_distribution": {"G": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.0, "h_acceptors": 0.0, "h_donors": 0.0, "heavy_atoms": 9.0, "rotatable_bonds": 1.0, "tpsa": 0.0}, "log10_vapor_pressure_pa": null, "logp": 3.052200000000002, "matched_description_terms_by_class": {"G": ["green", "leafy"]}, "molecular_weight": 183.04799999999994, "name": "benzene, bromoethenyl-", "natural_synthetic": "unknown", "odor_description": "strong leafy green hyacinth", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1002191", "text": "strong leafy green hyacinth"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:BrC=Cc1ccccc1", "smiles": "BrC=Cc1ccccc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4746890116133207, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:C#CCO", "descriptor_distribution": {"G": 0.75, "R": 0.25}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.3333333333333333, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 4.0, "rotatable_bonds": 0.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": null, "logp": -0.3881, "matched_description_terms_by_class": {"G": ["foliage", "green", "leaf"], "R": ["geranium"]}, "molecular_weight": 56.064, "name": "propargyl alcohol", "natural_synthetic": "unknown", "odor_description": "geranium | 1) as a by-product. Powerful and very diffusive, but rather pleasant, foliage-green, Geranium-leaf-like odor of poor tenacity. This alcohol is briefly mentioned because it is often included in perfume chemical literature, and one could have the impression that the material is useful and harmless for such purpose, It has been suggested as a “Geranium-green” fragrance chemical, but the author finds that we are very well stocked up with safer and better fragrance chemicals of that odor type", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1278841", "text": "geranium"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 2643, "text": "1) as a by-product. Powerful and very diffusive, but rather pleasant, foliage-green, Geranium-leaf-like odor of poor tenacity. This alcohol is briefly mentioned because it is often included in perfume chemical literature, and one could have the impression that the material is useful and harmless for such purpose, It has been suggested as a “Geranium-green” fragrance chemical, but the author finds that we are very well stocked up with safer and better fragrance chemicals of that odor type"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:C#CCO", "smiles": "C#CCO", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.3877377727278282, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:C(CCC(=O)O)CC(=O)O", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6666666666666666, "h_acceptors": 2.0, "h_donors": 2.0, "heavy_atoms": 10.0, "rotatable_bonds": 5.0, "tpsa": 74.6}, "log10_vapor_pressure_pa": null, "logp": 0.716, "matched_description_terms_by_class": {}, "molecular_weight": 146.142, "name": "C(CCC(=O)O)CC(=O)O", "natural_synthetic": "unknown", "odor_description": "odorless", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1001801", "text": "odorless"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:C(CCC(=O)O)CC(=O)O", "smiles": "O=C(O)CCCCC(=O)O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5466355577554445, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:C(CN)C(=O)O", "descriptor_distribution": {"E": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6666666666666666, "h_acceptors": 2.0, "h_donors": 2.0, "heavy_atoms": 6.0, "rotatable_bonds": 2.0, "tpsa": 63.32000000000001}, "log10_vapor_pressure_pa": null, "logp": -0.5802, "matched_description_terms_by_class": {"E": ["celery"]}, "molecular_weight": 89.09399999999998, "name": "C(CN)C(=O)O", "natural_synthetic": "unknown", "odor_description": "odorless | Suggested. Very powerful odor reminiscent of Celery juice and Celery seed, warm, penetrating and tenacious (soup-like dry-out odor)", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1002211", "text": "odorless"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 473, "text": "Suggested. Very powerful odor reminiscent of Celery juice and Celery seed, warm, penetrating and tenacious (soup-like dry-out odor)"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:C(CN)C(=O)O", "smiles": "NCCC(=O)O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.584642115295272, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:C1=CC(=CC=C1CO)O", "descriptor_distribution": {"E": 0.5, "F": 0.5}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.14285714285714285, "h_acceptors": 2.0, "h_donors": 2.0, "heavy_atoms": 9.0, "rotatable_bonds": 1.0, "tpsa": 40.46}, "log10_vapor_pressure_pa": null, "logp": 0.8844999999999994, "matched_description_terms_by_class": {"E": ["almond"], "F": ["fruity"]}, "molecular_weight": 124.13899999999997, "name": "C1=CC(=CC=C1CO)O", "natural_synthetic": "unknown", "odor_description": "fruity bitter almond sweet coconut", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1107691", "text": "fruity bitter almond sweet coconut"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:C1=CC(=CC=C1CO)O", "smiles": "OCc1ccc(O)cc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4130937433169826, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:C1CCNCC1", "descriptor_distribution": {"U": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 6.0, "rotatable_bonds": 0.0, "tpsa": 12.03}, "log10_vapor_pressure_pa": null, "logp": 0.7599, "matched_description_terms_by_class": {"U": ["animal"]}, "molecular_weight": 85.15, "name": "piperidine", "natural_synthetic": "unknown", "odor_description": "heavy sweet floral animal | The material forms a solid hydrochloride, soluble in water and alcohol, Heavy-sweet, nauseating, floral-animal odor of great diffusive power and poor tenacity", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1009201", "text": "heavy sweet floral animal"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 2626, "text": "The material forms a solid hydrochloride, soluble in water and alcohol, Heavy-sweet, nauseating, floral-animal odor of great diffusive power and poor tenacity"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:C1CCNCC1", "smiles": "C1CCNCC1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.6181340670088595, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:C1CCSC1", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 5.0, "rotatable_bonds": 0.0, "tpsa": 0.0}, "log10_vapor_pressure_pa": null, "logp": 1.5133999999999999, "matched_description_terms_by_class": {}, "molecular_weight": 88.175, "name": "tetrahydrothiophene", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:C1CCSC1", "smiles": "C1CCSC1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5902287479257715, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:C1CNCCN1", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 2.0, "h_donors": 2.0, "heavy_atoms": 6.0, "rotatable_bonds": 0.0, "tpsa": 24.06}, "log10_vapor_pressure_pa": null, "logp": -0.8208, "matched_description_terms_by_class": {}, "molecular_weight": 86.138, "name": "piperazine", "natural_synthetic": "unknown", "odor_description": "ammoniacal", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1274981", "text": "ammoniacal"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:C1CNCCN1", "smiles": "C1CNCCN1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.6288935229963095, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:C=C(C)C(=O)OC", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.4, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 7.0, "rotatable_bonds": 1.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 0.7355, "matched_description_terms_by_class": {}, "molecular_weight": 100.11699999999999, "name": "methyl methacrylate", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:C=C(C)C(=O)OC", "smiles": "C=C(C)C(=O)OC", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.6670788968294488, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
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{"boiling_point_k": null, "cas": "SMILES:C=C(C)C1CC=C(C)C(O)C1", "descriptor_distribution": {"B": 0.4, "G": 0.2, "H": 0.2, "S": 0.2}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 11.0, "rotatable_bonds": 1.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": null, "logp": 2.2797, "matched_description_terms_by_class": {"B": ["cooling", "minty"], "G": ["green"], "H": ["herbal"], "S": ["spicy"]}, "molecular_weight": 152.23699999999997, "name": "carveol", "natural_synthetic": "unknown", "odor_description": "minty spearmint cooling green herbal caraway spicy", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1005281", "text": "minty spearmint cooling green herbal caraway spicy"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:C=C(C)C1CC=C(C)C(O)C1", "smiles": "C=C(C)C1CC=C(C)C(O)C1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.3200980710818102, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:C=C(C)C1CC=C(C)C(OC(C)=O)C1", "descriptor_distribution": {"B": 0.16666666666666666, "F": 0.3333333333333333, "G": 0.16666666666666666, "H": 0.16666666666666666, "S": 0.16666666666666666}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.5833333333333334, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 14.0, "rotatable_bonds": 2.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 2.850500000000001, "matched_description_terms_by_class": {"B": ["minty"], "F": ["fruity", "pear"], "G": ["green"], "H": ["herbal"], "S": ["spicy"]}, "molecular_weight": 194.27399999999997, "name": "carvyl acetate", "natural_synthetic": "unknown", "odor_description": "green minty spearmint nasturtium herbal rummy grape pear spicy | Sweet, green, fruity, pulpy and herbal", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1005041", "text": "green minty spearmint nasturtium herbal rummy grape pear spicy"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1005041", "text": "Sweet, green, fruity, pulpy and herbal"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:C=C(C)C1CC=C(C)C(OC(C)=O)C1", "smiles": "C=C(C)C1CC=C(C)C(OC(C)=O)C1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.2715687170885766, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
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{"boiling_point_k": null, "cas": "SMILES:C=C1C2CCC(C2)C1(C)C", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8, "h_acceptors": 0.0, "h_donors": 0.0, "heavy_atoms": 10.0, "rotatable_bonds": 0.0, "tpsa": 0.0}, "log10_vapor_pressure_pa": null, "logp": 2.9987000000000013, "matched_description_terms_by_class": {}, "molecular_weight": 136.238, "name": "camphene", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:C=C1C2CCC(C2)C1(C)C", "smiles": "C=C1C2CCC(C2)C1(C)C", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.1536504040429814, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:C=CC(C)(CCC=C(C)C)OC(=O)C(C)C", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6428571428571429, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 16.0, "rotatable_bonds": 6.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 3.876700000000003, "matched_description_terms_by_class": {}, "molecular_weight": 224.34399999999994, "name": "linalyl isobutyrate", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:C=CC(C)(CCC=C(C)C)OC(=O)C(C)C", "smiles": "C=CC(C)(CCC=C(C)C)OC(=O)C(C)C", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.3615350729726667, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:C=CC(C)=O", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.25, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 5.0, "rotatable_bonds": 1.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 0.7614, "matched_description_terms_by_class": {}, "molecular_weight": 70.09100000000001, "name": "methyl vinyl ketone", "natural_synthetic": "unknown", "odor_description": "sweet | Polymerizes easily, loses odor, becomes practically insoluble in alcohol and most oils", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1260571", "text": "sweet"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 2269, "text": "Polymerizes easily, loses odor, becomes practically insoluble in alcohol and most oils"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:C=CC(C)=O", "smiles": "C=CC(C)=O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.464466431586896, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:C=CC=O", "descriptor_distribution": {"E": 0.5, "F": 0.5}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.0, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 4.0, "rotatable_bonds": 1.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 0.37129999999999996, "matched_description_terms_by_class": {"E": ["almond"], "F": ["cherry"]}, "molecular_weight": 56.064, "name": "acrolein", "natural_synthetic": "unknown", "odor_description": "almond cherry", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1216121", "text": "almond cherry"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:C=CC=O", "smiles": "C=CC=O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.575548591476043, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:C=CCCC(C)=O", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.5, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 7.0, "rotatable_bonds": 3.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 1.5415999999999999, "matched_description_terms_by_class": {}, "molecular_weight": 98.145, "name": "5-hexen-2-one", "natural_synthetic": "unknown", "odor_description": "ethereal floral", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1038661", "text": "ethereal floral"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:C=CCCC(C)=O", "smiles": "C=CCCC(C)=O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5551849970787552, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
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{"boiling_point_k": null, "cas": "SMILES:CC(O)CCO", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 2.0, "h_donors": 2.0, "heavy_atoms": 6.0, "rotatable_bonds": 2.0, "tpsa": 40.46}, "log10_vapor_pressure_pa": null, "logp": -0.25039999999999996, "matched_description_terms_by_class": {}, "molecular_weight": 90.12199999999999, "name": "1,3-butanediol", "natural_synthetic": "unknown", "odor_description": "odorless", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1018691", "text": "odorless"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CC(O)CCO", "smiles": "CC(O)CCO", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5197723718702971, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
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{"boiling_point_k": null, "cas": "SMILES:CC(O)COCC(C)O", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 3.0, "h_donors": 2.0, "heavy_atoms": 9.0, "rotatable_bonds": 4.0, "tpsa": 49.69}, "log10_vapor_pressure_pa": null, "logp": -0.23540000000000016, "matched_description_terms_by_class": {}, "molecular_weight": 134.17499999999998, "name": "110-98-5", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CC(O)COCC(C)O", "smiles": "CC(O)COCC(C)O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.3052322311633624, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
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{"boiling_point_k": null, "cas": "SMILES:CC1CCC(C(C)C)C(OC(=O)c2ccccc2O)C1", "descriptor_distribution": {"P": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.5882352941176471, "h_acceptors": 3.0, "h_donors": 1.0, "heavy_atoms": 20.0, "rotatable_bonds": 3.0, "tpsa": 46.53}, "log10_vapor_pressure_pa": null, "logp": 4.009800000000003, "matched_description_terms_by_class": {"P": ["phenol"]}, "molecular_weight": 276.37600000000003, "name": "menthyl salicylate", "natural_synthetic": "unknown", "odor_description": "odorless | It comes in a variety of qualities, (9 I () some brands having a perceptible odor of d Phenol", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1031311", "text": "odorless"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 1853, "text": "It comes in a variety of qualities, (9 I () some brands having a perceptible odor of d Phenol"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CC1CCC(C(C)C)C(OC(=O)c2ccccc2O)C1", "smiles": "CC1CCC(C(C)C)C(OC(=O)c2ccccc2O)C1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.548786091912329, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
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{"boiling_point_k": null, "cas": "SMILES:CC1CCCC2(C)CCCCC12O", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 13.0, "rotatable_bonds": 0.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": null, "logp": 3.1178000000000017, "matched_description_terms_by_class": {}, "molecular_weight": 182.307, "name": "octahydro-4,8a-dimethyl-4a(2h)-naphthol", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CC1CCCC2(C)CCCCC12O", "smiles": "CC1CCCC2(C)CCCCC12O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.3206846131517807, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CC1CCCCN1", "descriptor_distribution": {"E": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 7.0, "rotatable_bonds": 0.0, "tpsa": 12.03}, "log10_vapor_pressure_pa": null, "logp": 1.1484, "matched_description_terms_by_class": {"E": ["fishy"]}, "molecular_weight": 99.177, "name": "2-methylpiperidine", "natural_synthetic": "unknown", "odor_description": "amine fishy seafood taco corn chip", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1108251", "text": "amine fishy seafood taco corn chip"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CC1CCCCN1", "smiles": "CC1CCCCN1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5690652147591202, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
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{"boiling_point_k": null, "cas": "SMILES:CC1COC(=O)O1", "descriptor_distribution": {"B": 0.5, "S": 0.5}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.75, "h_acceptors": 3.0, "h_donors": 0.0, "heavy_atoms": 7.0, "rotatable_bonds": 0.0, "tpsa": 35.53}, "log10_vapor_pressure_pa": null, "logp": 0.5417000000000001, "matched_description_terms_by_class": {"B": ["minty"], "S": ["spicy"]}, "molecular_weight": 102.08899999999998, "name": "propylene carbonate", "natural_synthetic": "unknown", "odor_description": "minty spicy medical", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1040401", "text": "minty spicy medical"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CC1COC(=O)O1", "smiles": "CC1COC(=O)O1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.6246317754559148, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CC1OC1C1CCC2(C)OC2C1", "descriptor_distribution": {"B": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 12.0, "rotatable_bonds": 1.0, "tpsa": 25.06}, "log10_vapor_pressure_pa": null, "logp": 1.7312999999999998, "matched_description_terms_by_class": {"B": ["mentholic"]}, "molecular_weight": 168.23599999999996, "name": "1-methyl-4-(3-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane", "natural_synthetic": "unknown", "odor_description": "mentholic", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1342701", "text": "mentholic"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CC1OC1C1CCC2(C)OC2C1", "smiles": "CC1OC1C1CCC2(C)OC2C1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.856899431183308, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
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{"boiling_point_k": null, "cas": "SMILES:CCCC(=O)OCCc1ccccc1", "descriptor_distribution": {"F": 0.5, "Y": 0.5}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.4166666666666667, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 14.0, "rotatable_bonds": 5.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 2.572400000000001, "matched_description_terms_by_class": {"F": ["fruity", "strawberry"], "Y": ["yeast", "yeasty"]}, "molecular_weight": 192.258, "name": "phenethyl butyrate", "natural_synthetic": "unknown", "odor_description": "musty sweet floral yeast strawberry | Musty, sweet, floral with a slight yeasty nuance | musty; sweet; floral; yeasty; strawberry; musty sweet floral yeast strawberry; Musty, sweet, floral with a slight yeasty nuance; Sweet, Floral, Strawberry, Grape; Moellhausen; PHENYL ETHYL BUTYRATE; sweet aromatic, fruity-floral; musty with a slight yeastly nuance", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1010081", "text": "musty sweet floral yeast strawberry"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1010081", "text": "Musty, sweet, floral with a slight yeasty nuance"}, {"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1010081.html", "text": "musty; sweet; floral; yeasty; strawberry; musty sweet floral yeast strawberry; Musty, sweet, floral with a slight yeasty nuance; Sweet, Floral, Strawberry, Grape; Moellhausen; PHENYL ETHYL BUTYRATE; sweet aromatic, fruity-floral; musty with a slight yeastly nuance"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCC(=O)OCCc1ccccc1", "smiles": "CCCC(=O)OCCc1ccccc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.1222776154180025, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCC(=O)OCc1ccccc1", "descriptor_distribution": {"F": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.36363636363636365, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 13.0, "rotatable_bonds": 4.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 2.5299000000000005, "matched_description_terms_by_class": {"A": ["waxy"], "F": ["apple", "apricot", "fruit", "fruity", "pineapple"], "J": ["jasmin"]}, "molecular_weight": 178.231, "name": "benzyl butyrate", "natural_synthetic": "unknown", "odor_description": "fresh fruity jasmin apricot loganberry | Fruity, sweet, fresh, waxy, tropical, pineapple and apple | Heavy, fruity-floral odor, main]> fruit)", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1022171", "text": "fresh fruity jasmin apricot loganberry"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1022171", "text": "Fruity, sweet, fresh, waxy, tropical, pineapple and apple"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 293, "text": "Heavy, fruity-floral odor, main]> fruit)"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCC(=O)OCc1ccccc1", "smiles": "CCCC(=O)OCc1ccccc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 0.8717685811699988, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCC(C)=O", "descriptor_distribution": {"F": 0.5, "W": 0.5}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 6.0, "rotatable_bonds": 2.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 1.3755, "matched_description_terms_by_class": {"F": ["fruity"], "W": ["woody"]}, "molecular_weight": 86.13399999999999, "name": "2-pentanone", "natural_synthetic": "unknown", "odor_description": "Etherial, diffusive and sweet banana-like with fermented woody nuance | sweet fruity ethereal wine banana woody", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1009121", "text": "Etherial, diffusive and sweet banana-like with fermented woody nuance"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1009121", "text": "sweet fruity ethereal wine banana woody"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCC(C)=O", "smiles": "CCCC(C)=O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.530138401499431, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCC(O)C(CC)CO", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 2.0, "h_donors": 2.0, "heavy_atoms": 10.0, "rotatable_bonds": 5.0, "tpsa": 40.46}, "log10_vapor_pressure_pa": null, "logp": 1.1659, "matched_description_terms_by_class": {}, "molecular_weight": 146.23000000000002, "name": "2-ethyl-1,3-hexanediol", "natural_synthetic": "unknown", "odor_description": "odorless", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1175351", "text": "odorless"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCC(O)C(CC)CO", "smiles": "CCCC(O)C(CC)CO", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.3971042179001292, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCC1CCC(=O)O1", "descriptor_distribution": {"E": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8571428571428571, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 9.0, "rotatable_bonds": 2.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 1.4921, "matched_description_terms_by_class": {"A": ["fatty"], "E": ["nut"], "H": ["herbaceous"], "V": ["caramellic"]}, "molecular_weight": 128.171, "name": "gamma-heptalactone", "natural_synthetic": "unknown", "odor_description": "Sweet-herbaceous, nut-like and slightly caramellic odor, practically free from fatty notes", "odor_descriptions": [{"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 1504, "text": "Sweet-herbaceous, nut-like and slightly caramellic odor, practically free from fatty notes"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCC1CCC(=O)O1", "smiles": "CCCC1CCC(=O)O1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5648434676987777, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCCC(=O)CC", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8571428571428571, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 8.0, "rotatable_bonds": 4.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 2.1557000000000004, "matched_description_terms_by_class": {}, "molecular_weight": 114.18799999999999, "name": "3-heptanone", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCC(=O)CC", "smiles": "CCCCC(=O)CC", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4197559934531774, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCCC(=O)O", "descriptor_distribution": {"D": 0.6666666666666666, "F": 0.3333333333333333}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 7.0, "rotatable_bonds": 3.0, "tpsa": 37.3}, "log10_vapor_pressure_pa": null, "logp": 1.2612, "matched_description_terms_by_class": {"D": ["cheese", "milky"], "F": ["fruity"]}, "molecular_weight": 102.13299999999998, "name": "valeric acid", "natural_synthetic": "unknown", "odor_description": "Acidic and sharp, cheese-like, sour milky, tobacco, with fruity nuances | sickening putrid acidic sweaty rancid", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1009341", "text": "Acidic and sharp, cheese-like, sour milky, tobacco, with fruity nuances"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1009341", "text": "sickening putrid acidic sweaty rancid"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCC(=O)O", "smiles": "CCCCC(=O)O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.496787989751827, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCCC(CC)CO", "descriptor_distribution": {"C": 0.5, "L": 0.5}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 9.0, "rotatable_bonds": 5.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": null, "logp": 2.1951000000000005, "matched_description_terms_by_class": {"C": ["citrus"], "L": ["fresh floral"]}, "molecular_weight": 130.231, "name": "2-ethylhexan-1-ol", "natural_synthetic": "unknown", "odor_description": "citrus fresh floral oily sweet", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1015291", "text": "citrus fresh floral oily sweet"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCC(CC)CO", "smiles": "CCCCC(CC)CO", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.1485944338624106, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCCC(CC)COC(C)=O", "descriptor_distribution": {"H": 0.5, "Y": 0.5}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.9, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 12.0, "rotatable_bonds": 6.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 2.765900000000001, "matched_description_terms_by_class": {"H": ["herbal"], "Y": ["earthy"]}, "molecular_weight": 172.26799999999997, "name": "2-ethylhexyl acetate", "natural_synthetic": "unknown", "odor_description": "earthy herbal humus undergrowth", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1022731", "text": "earthy herbal humus undergrowth"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCC(CC)COC(C)=O", "smiles": "CCCCC(CC)COC(C)=O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.0736866425330092, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCCC1CCC(=O)O1", "descriptor_distribution": {"F": 0.3333333333333333, "H": 0.3333333333333333, "V": 0.3333333333333333}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.875, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 10.0, "rotatable_bonds": 3.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 1.8822, "matched_description_terms_by_class": {"F": ["peach"], "H": ["herbaceous"], "V": ["tonka"]}, "molecular_weight": 142.19799999999998, "name": "gamma-octalactone", "natural_synthetic": "unknown", "odor_description": "Sweet-herbaceous Coconut-like odor with an oily Tonka-bean-like undertone. Very sweet . The odor of this, chemical is described in various literature as “Caraway-like Cumin” (86-28) and (31-173) “Peach” (86-105) but the author disagrees strongly, assuming that a mistake must be responsible for those descriptions", "odor_descriptions": [{"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 2403, "text": "Sweet-herbaceous Coconut-like odor with an oily Tonka-bean-like undertone. Very sweet . The odor of this, chemical is described in various literature as “Caraway-like Cumin” (86-28) and (31-173) “Peach” (86-105) but the author disagrees strongly, assuming that a mistake must be responsible for those descriptions"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCC1CCC(=O)O1", "smiles": "CCCCC1CCC(=O)O1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4779245544448043, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCCC=O", "descriptor_distribution": {"H": 0.5, "S": 0.5}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 6.0, "rotatable_bonds": 3.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 1.3755, "matched_description_terms_by_class": {"E": ["celery", "nutty"], "F": ["berry", "fruity"], "H": ["herbaceous"], "S": ["spicy"]}, "molecular_weight": 86.13399999999999, "name": "valeraldehyde", "natural_synthetic": "unknown", "odor_description": "Diffusive, fermented, bready, fruity with berry nuances | fermented bready fruity nutty berry | Warm-spicy, ethereal-herbaceous odor with resemblance to Celery", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1009331", "text": "Diffusive, fermented, bready, fruity with berry nuances"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1009331", "text": "fermented bready fruity nutty berry"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 3054, "text": "Warm-spicy, ethereal-herbaceous odor with resemblance to Celery"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCC=O", "smiles": "CCCCC=O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.7366218338886619, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCCCC#CC(=O)OC", "descriptor_distribution": {"A": 0.2857142857142857, "F": 0.14285714285714285, "G": 0.42857142857142855, "I": 0.14285714285714285}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6666666666666666, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 11.0, "rotatable_bonds": 3.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 1.7431, "matched_description_terms_by_class": {"A": ["fatty", "waxy"], "F": ["fruity"], "G": ["green", "leaf", "leafy"], "I": ["violet"]}, "molecular_weight": 154.20899999999997, "name": "methyl 2-octynoate", "natural_synthetic": "unknown", "odor_description": "green leafy waxy violet cucumber | Green, vegetative, fruity, fatty, waxy, cucumber, melon and violet leaf-like with floral nuances", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1026731", "text": "green leafy waxy violet cucumber"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1026731", "text": "Green, vegetative, fruity, fatty, waxy, cucumber, melon and violet leaf-like with floral nuances"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCCC#CC(=O)OC", "smiles": "CCCCCC#CC(=O)OC", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.6392356478819534, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCCCC(=O)OC", "descriptor_distribution": {"F": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8571428571428571, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 9.0, "rotatable_bonds": 4.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 1.7397, "matched_description_terms_by_class": {"F": ["apricot", "fruit", "fruity", "pineapple", "strawberry"]}, "molecular_weight": 130.18699999999998, "name": "methyl hexanoate", "natural_synthetic": "unknown", "odor_description": "ethereal fruity pineapple apricot strawberry tropical fruit banana bacon | Powerful ethereal and diffusive, sweet odor of Pineapple-Apricot type", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1008741", "text": "ethereal fruity pineapple apricot strawberry tropical fruit banana bacon"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 1645, "text": "Powerful ethereal and diffusive, sweet odor of Pineapple-Apricot type"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCCC(=O)OC", "smiles": "CCCCCC(=O)OC", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.676830468801678, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCCCC(=O)OCC(C)C", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.9, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 12.0, "rotatable_bonds": 6.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 2.765900000000001, "matched_description_terms_by_class": {}, "molecular_weight": 172.26799999999997, "name": "isobutyl hexanoate", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCCC(=O)OCC(C)C", "smiles": "CCCCCC(=O)OCC(C)C", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.0861072516009755, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCCCC(C)=O", "descriptor_distribution": {"D": 0.2857142857142857, "F": 0.14285714285714285, "G": 0.14285714285714285, "H": 0.14285714285714285, "S": 0.14285714285714285, "W": 0.14285714285714285}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8571428571428571, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 8.0, "rotatable_bonds": 4.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 2.1557000000000004, "matched_description_terms_by_class": {"D": ["cheese", "creamy"], "F": ["fruity"], "G": ["green"], "H": ["herbal"], "S": ["spicy"], "W": ["woody"]}, "molecular_weight": 114.18799999999999, "name": "2-heptanone", "natural_synthetic": "unknown", "odor_description": "Cheese, fruity, ketonic, green banana, with a creamy nuance | fruity spicy sweet herbal coconut woody", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1002111", "text": "Cheese, fruity, ketonic, green banana, with a creamy nuance"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1002111", "text": "fruity spicy sweet herbal coconut woody"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCCC(C)=O", "smiles": "CCCCCC(C)=O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4197559934531774, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCCCC1CCC(=O)O1", "descriptor_distribution": {"A": 0.5, "D": 0.5}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8888888888888888, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 11.0, "rotatable_bonds": 4.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 2.2723000000000004, "matched_description_terms_by_class": {"A": ["fatty", "waxy"], "D": ["buttery", "creamy"]}, "molecular_weight": 156.225, "name": "104-61-0", "natural_synthetic": "unknown", "odor_description": "coconut creamy waxy sweet buttery oily | Sweet, creamy, coconut, fatty with oily buttery nuances", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1000531", "text": "coconut creamy waxy sweet buttery oily"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1000531", "text": "Sweet, creamy, coconut, fatty with oily buttery nuances"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCCC1CCC(=O)O1", "smiles": "CCCCCC1CCC(=O)O1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.2948354632388144, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCCCC=O", "descriptor_distribution": {"G": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8333333333333334, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 7.0, "rotatable_bonds": 4.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 1.7656, "matched_description_terms_by_class": {"A": ["aldehydic", "clean", "fatty"], "F": ["fruity"], "G": ["grassy", "green", "leafy"], "W": ["woody"]}, "molecular_weight": 100.16099999999999, "name": "hexanal", "natural_synthetic": "unknown", "odor_description": "fresh green fatty aldehydic grass leafy fruity sweaty | Green, fatty, leafy, vegetative, fruity and clean with a woody nuance | Traces of free. Oily-green, rather mild, grassy odor of fair It is therefore most conceivable, that this tenacity. The odor is strongly influenced by acetal _ and related acetals - will find very the presence (or absence) of free aldehyde. However, the odor type is quite different, 4-61 ; 1S94: HEXANAL DIMETHYLACETAL Hexaldehyde dimethyl acetal. Peculiar dry-musty, leafy-green, but overall C8H1@02= 146.23 mild and rather sweet odor. Traces of free aldehyde will naturally change the odor picture Colorless liquid", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1011071", "text": "fresh green fatty aldehydic grass leafy fruity sweaty"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1011071", "text": "Green, fatty, leafy, vegetative, fruity and clean with a woody nuance"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 1693, "text": "Traces of free. Oily-green, rather mild, grassy odor of fair It is therefore most conceivable, that this tenacity. The odor is strongly influenced by acetal _ and related acetals - will find very the presence (or absence) of free aldehyde. However, the odor type is quite different, 4-61 ; 1S94: HEXANAL DIMETHYLACETAL Hexaldehyde dimethyl acetal. Peculiar dry-musty, leafy-green, but overall C8H1@02= 146.23 mild and rather sweet odor. Traces of free aldehyde will naturally change the odor picture Colorless liquid"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCCC=O", "smiles": "CCCCCC=O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.7366218338886619, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
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{"boiling_point_k": null, "cas": "SMILES:CCCCCCC(=O)O", "descriptor_distribution": {"A": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8571428571428571, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 9.0, "rotatable_bonds": 5.0, "tpsa": 37.3}, "log10_vapor_pressure_pa": null, "logp": 2.0414, "matched_description_terms_by_class": {"A": ["fatty", "waxy"], "D": ["cheesy"], "F": ["fruity", "pineapple"]}, "molecular_weight": 130.187, "name": "heptanoic acid", "natural_synthetic": "unknown", "odor_description": "Cheesy, waxy, sweaty, fermented, pineapple and fruity | rancid sour cheesy sweat | A highly. The commercial product has a vcty unpleasant, sour-sweat-like, fatty odor. A highly purified acid is considerably more attractive, although it still has a fatty odor, it is more fat-like w-thout having the typical “rancid” odor or sweat-like notes", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1008501", "text": "Cheesy, waxy, sweaty, fermented, pineapple and fruity"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1008501", "text": "rancid sour cheesy sweat"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 1600, "text": "A highly. The commercial product has a vcty unpleasant, sour-sweat-like, fatty odor. A highly purified acid is considerably more attractive, although it still has a fatty odor, it is more fat-like w-thout having the typical “rancid” odor or sweat-like notes"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCCCC(=O)O", "smiles": "CCCCCCC(=O)O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.401757100643489, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCCCCC(=O)OC", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.875, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 10.0, "rotatable_bonds": 5.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 2.1298000000000004, "matched_description_terms_by_class": {}, "molecular_weight": 144.214, "name": "methyl heptanoate", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCCCC(=O)OC", "smiles": "CCCCCCC(=O)OC", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5821795001575645, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCCCCC(=O)OCC", "descriptor_distribution": {"F": 0.75, "G": 0.25}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8888888888888888, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 11.0, "rotatable_bonds": 6.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 2.5199000000000007, "matched_description_terms_by_class": {"F": ["berry", "fruity", "pineapple"], "G": ["green"]}, "molecular_weight": 158.24099999999999, "name": "ethyl heptanoate", "natural_synthetic": "unknown", "odor_description": "fruity pineapple cognac rum wine | Fruity, pineapple, sweet, estry, banana, berry, cognac and slightly green with a seedy nuance", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1009171", "text": "fruity pineapple cognac rum wine"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1009171", "text": "Fruity, pineapple, sweet, estry, banana, berry, cognac and slightly green with a seedy nuance"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCCCC(=O)OCC", "smiles": "CCCCCCC(=O)OCC", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.069263171864156, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCCCCC(C)=O", "descriptor_distribution": {"D": 0.4, "H": 0.2, "W": 0.2, "Y": 0.2}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.875, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 9.0, "rotatable_bonds": 5.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 2.5458000000000007, "matched_description_terms_by_class": {"D": ["cheese", "dairy"], "H": ["herbal"], "W": ["woody"], "Y": ["earthy"]}, "molecular_weight": 128.21499999999997, "name": "2-octanone", "natural_synthetic": "unknown", "odor_description": "earthy weedy natural woody herbal | Musty, ketonic, bleu and parmesan cheese-like with earthy and dairy nuances", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1001751", "text": "earthy weedy natural woody herbal"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1001751", "text": "Musty, ketonic, bleu and parmesan cheese-like with earthy and dairy nuances"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCCCC(C)=O", "smiles": "CCCCCCC(C)=O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.3182394967380924, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
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{"boiling_point_k": null, "cas": "SMILES:CCCCCCC=CC(=O)OC", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.7, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 12.0, "rotatable_bonds": 6.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 2.686000000000001, "matched_description_terms_by_class": {}, "molecular_weight": 170.25199999999998, "name": "nonenoic acid, methyl ester", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCCCC=CC(=O)OC", "smiles": "CCCCCCC=CC(=O)OC", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.2578014949426601, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
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{"boiling_point_k": null, "cas": "SMILES:CCCCCCCC(=O)OCC", "descriptor_distribution": {"F": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.9, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 12.0, "rotatable_bonds": 7.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 2.910000000000001, "matched_description_terms_by_class": {"F": ["apricot", "fruity", "pineapple"]}, "molecular_weight": 172.26799999999997, "name": "ethyl octanoate", "natural_synthetic": "unknown", "odor_description": "Fruity-wincy, sweet odor, reminiscent of Apricot, Banana and Pineapple with a “fcrmented’’-winey note", "odor_descriptions": [{"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 1185, "text": "Fruity-wincy, sweet odor, reminiscent of Apricot, Banana and Pineapple with a “fcrmented’’-winey note"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCCCCC(=O)OCC", "smiles": "CCCCCCCC(=O)OCC", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.0218806683981825, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCCCCCC=O", "descriptor_distribution": {"G": 0.5, "W": 0.5}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.875, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 9.0, "rotatable_bonds": 6.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 2.5458000000000007, "matched_description_terms_by_class": {"A": ["aldehydic", "fatty", "waxy"], "C": ["citrus", "orange"], "G": ["green"], "H": ["herbal"]}, "molecular_weight": 128.215, "name": "octanal", "natural_synthetic": "unknown", "odor_description": "aldehydic waxy citrus orange peel green herbal fresh fatty | Aldehydic, waxy, citrus orange with a green peely nuance", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1000251", "text": "aldehydic waxy citrus orange peel green herbal fresh fatty"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1000251", "text": "Aldehydic, waxy, citrus orange with a green peely nuance"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCCCCC=O", "smiles": "CCCCCCCC=O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4767707563453862, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
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{"boiling_point_k": null, "cas": "SMILES:CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.5882352941176471, "h_acceptors": 3.0, "h_donors": 2.0, "heavy_atoms": 21.0, "rotatable_bonds": 10.0, "tpsa": 58.56}, "log10_vapor_pressure_pa": null, "logp": 3.7676000000000025, "matched_description_terms_by_class": {}, "molecular_weight": 293.40700000000004, "name": "nonivamide", "natural_synthetic": "unknown", "odor_description": "bland odorless", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1033291", "text": "bland odorless"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1", "smiles": "CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.6322476627045746, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCCCCCCC(=O)O", "descriptor_distribution": {"E": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8888888888888888, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 11.0, "rotatable_bonds": 7.0, "tpsa": 37.3}, "log10_vapor_pressure_pa": null, "logp": 2.821600000000001, "matched_description_terms_by_class": {"A": ["fatty", "waxy"], "D": ["cheese", "cheesy", "dairy"], "E": ["nut"]}, "molecular_weight": 158.241, "name": "nonanoic acid", "natural_synthetic": "unknown", "odor_description": "waxy dirty cheese cultured dairy | Waxy, dirty and cheesy with a cultured dairy nuance | The pure chemical has a mildly nut-like, 2) by malonic ester synthesis, from Heptyl fatty and acid odor of good tenacity", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1012131", "text": "waxy dirty cheese cultured dairy"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1012131", "text": "Waxy, dirty and cheesy with a cultured dairy nuance"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 2347, "text": "The pure chemical has a mildly nut-like, 2) by malonic ester synthesis, from Heptyl fatty and acid odor of good tenacity"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCCCCCC(=O)O", "smiles": "CCCCCCCCC(=O)O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.1134969519411901, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCCCCCCCC(=O)O", "descriptor_distribution": {"A": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.9, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 12.0, "rotatable_bonds": 8.0, "tpsa": 37.3}, "log10_vapor_pressure_pa": null, "logp": 3.2117000000000013, "matched_description_terms_by_class": {"A": ["fatty"], "C": ["citrus"]}, "molecular_weight": 172.268, "name": "decanoic acid", "natural_synthetic": "unknown", "odor_description": "unpleasant rancid sour fatty citrus | Finds very little, if any, use in perfume com-. Rather unpleasant, sour-fatty, “rancid” odor", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1007741", "text": "unpleasant rancid sour fatty citrus"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 840, "text": "Finds very little, if any, use in perfume com-. Rather unpleasant, sour-fatty, “rancid” odor"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCCCCCCC(=O)O", "smiles": "CCCCCCCCCC(=O)O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.310528449941269, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCCCCCCCC(=O)OC", "descriptor_distribution": {"F": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.9090909090909091, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 13.0, "rotatable_bonds": 8.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 3.3001000000000023, "matched_description_terms_by_class": {"F": ["fruity"]}, "molecular_weight": 186.295, "name": "methyl decanoate", "natural_synthetic": "unknown", "odor_description": "oily wine fruity floral", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1040271", "text": "oily wine fruity floral"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCCCCCCC(=O)OC", "smiles": "CCCCCCCCCC(=O)OC", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.404270802705544, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCCCCCCCC(=O)OCC", "descriptor_distribution": {"A": 0.25, "E": 0.25, "F": 0.5}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.9166666666666666, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 14.0, "rotatable_bonds": 9.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 3.6902000000000026, "matched_description_terms_by_class": {"A": ["waxy"], "E": ["nutlike"], "F": ["apple", "fruity"]}, "molecular_weight": 200.32199999999997, "name": "ethyl decanoate", "natural_synthetic": "unknown", "odor_description": "sweet waxy fruity apple grape oily brandy | Sweet, waxy, fruity, apple | Sweet, oily-nutlike odor with a nc~ wineycast type background. Although Tulips are generally considered odorless, this ester is 32 Perfume probably one chemical that can recall the odor of the common Gardentulip flower best, out of all singJe chemicals", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1015411", "text": "sweet waxy fruity apple grape oily brandy"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1015411", "text": "Sweet, waxy, fruity, apple"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 1208, "text": "Sweet, oily-nutlike odor with a nc~ wineycast type background. Although Tulips are generally considered odorless, this ester is 32 Perfume probably one chemical that can recall the odor of the common Gardentulip flower best, out of all singJe chemicals"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCCCCCCC(=O)OCC", "smiles": "CCCCCCCCCC(=O)OCC", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.298416573038809, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
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{"boiling_point_k": null, "cas": "SMILES:CCCCCCCCCCCCCC(=O)OCCCC", "descriptor_distribution": {"A": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.9444444444444444, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 20.0, "rotatable_bonds": 15.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 6.030800000000006, "matched_description_terms_by_class": {"A": ["fatty"]}, "molecular_weight": 284.484, "name": "butyl myristate", "natural_synthetic": "unknown", "odor_description": "mild oily fatty", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1040581", "text": "mild oily fatty"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCCCCCCCCCCC(=O)OCCCC", "smiles": "CCCCCCCCCCCCCC(=O)OCCCC", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.319633612023014, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCCCCCCCCCCCCCCC(=O)O", "descriptor_distribution": {"A": 0.6666666666666666, "D": 0.3333333333333333}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.9375, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 18.0, "rotatable_bonds": 14.0, "tpsa": 37.3}, "log10_vapor_pressure_pa": null, "logp": 5.552300000000005, "matched_description_terms_by_class": {"A": ["fatty", "waxy"], "D": ["creamy"]}, "molecular_weight": 256.4299999999999, "name": "palmitic acid", "natural_synthetic": "unknown", "odor_description": "Low heavy waxy, with a creamy, candle waxy nuance | slightly waxy fatty | The", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1009101", "text": "Low heavy waxy, with a creamy, candle waxy nuance"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1009101", "text": "slightly waxy fatty"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 2447, "text": "The"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCCCCCCCCCCCCC(=O)O", "smiles": "CCCCCCCCCCCCCCCC(=O)O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4617892180633005, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
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{"boiling_point_k": null, "cas": "SMILES:CCCCCCCCCCCCCCCCCC(=O)O", "descriptor_distribution": {"A": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.9444444444444444, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 20.0, "rotatable_bonds": 16.0, "tpsa": 37.3}, "log10_vapor_pressure_pa": null, "logp": 6.332500000000007, "matched_description_terms_by_class": {"A": ["fatty", "waxy"]}, "molecular_weight": 284.4839999999999, "name": "stearic acid", "natural_synthetic": "unknown", "odor_description": "odorless mild fatty waxy | The acid is used more commonly. Ordinary or lower grades may have a faint oily-fatty odor and . It has practically no odor value", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1009271", "text": "odorless mild fatty waxy"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 2863, "text": "The acid is used more commonly. Ordinary or lower grades may have a faint oily-fatty odor and . It has practically no odor value"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCCCCCCCCCCCCCCCCC(=O)O", "smiles": "CCCCCCCCCCCCCCCCCC(=O)O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4617892180633005, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
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{"boiling_point_k": null, "cas": "SMILES:CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.7142857142857143, "h_acceptors": 8.0, "h_donors": 0.0, "heavy_atoms": 22.0, "rotatable_bonds": 9.0, "tpsa": 105.2}, "log10_vapor_pressure_pa": null, "logp": 0.7578, "matched_description_terms_by_class": {}, "molecular_weight": 318.32200000000006, "name": "77-89-4", "natural_synthetic": "unknown", "odor_description": "almost odorless", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1009561", "text": "almost odorless"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC", "smiles": "CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4733231561870728, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
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{"boiling_point_k": null, "cas": "SMILES:CCOC(=O)CCCCCCCCC(=O)OCC", "descriptor_distribution": {"F": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.8571428571428571, "h_acceptors": 4.0, "h_donors": 0.0, "heavy_atoms": 18.0, "rotatable_bonds": 11.0, "tpsa": 52.60000000000001}, "log10_vapor_pressure_pa": null, "logp": 3.2334000000000023, "matched_description_terms_by_class": {"F": ["fruity"]}, "molecular_weight": 258.3579999999999, "name": "diethyl decanedioate", "natural_synthetic": "unknown", "odor_description": "mild melon fruity quince wine", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1029491", "text": "mild melon fruity quince wine"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCOC(=O)CCCCCCCCC(=O)OCC", "smiles": "CCOC(=O)CCCCCCCCC(=O)OCC", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.2783686456800347, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
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{"boiling_point_k": null, "cas": "SMILES:CCOC(=O)c1ccccc1", "descriptor_distribution": {"F": 0.4, "P": 0.4, "Q": 0.2}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.2222222222222222, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 11.0, "rotatable_bonds": 2.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 1.8633, "matched_description_terms_by_class": {"F": ["cherry", "fruity"], "P": ["medicinal", "phenolic"], "Q": ["balsamic"]}, "molecular_weight": 150.177, "name": "ethyl benzoate", "natural_synthetic": "unknown", "odor_description": "fruity dry musty sweet wintergreen; sweet; wintergreen; fruity; medicinal; cherry; grape; Sweet, wintergreen, fruity, medicinal, cherry, grape; mild, sweeter than methyl ester; aromatic, balsamic, phenolic, wintergreen", "odor_descriptions": [{"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1004771.html", "text": "fruity dry musty sweet wintergreen; sweet; wintergreen; fruity; medicinal; cherry; grape; Sweet, wintergreen, fruity, medicinal, cherry, grape; mild, sweeter than methyl ester; aromatic, balsamic, phenolic, wintergreen"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCOC(=O)c1ccccc1", "smiles": "CCOC(=O)c1ccccc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 0.878111154281824, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCOC(=O)c1ccccc1N", "descriptor_distribution": {"F": 0.3333333333333333, "G": 0.3333333333333333, "S": 0.3333333333333333}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.2222222222222222, "h_acceptors": 3.0, "h_donors": 1.0, "heavy_atoms": 12.0, "rotatable_bonds": 2.0, "tpsa": 52.32}, "log10_vapor_pressure_pa": null, "logp": 1.4455, "matched_description_terms_by_class": {"F": ["fruity"], "G": ["green"], "S": ["cinnamon"]}, "molecular_weight": 165.19199999999998, "name": "ethyl anthranilate", "natural_synthetic": "unknown", "odor_description": "sweet floral grape orangeblossom wintergreen | sweet floral grape orangeblossom wintergreen; A fruity, green, grape, slightly anisic aroma; Works well in fragrances as a heliotropine note with a mild cinnamon finish", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1014531", "text": "sweet floral grape orangeblossom wintergreen"}, {"join_method": "formula-link-unique-exact-normalized-name", "source": "tgsc-cache", "source_ref": "https://www.thegoodscentscompany.com/data/rw1014531.html", "text": "sweet floral grape orangeblossom wintergreen; A fruity, green, grape, slightly anisic aroma; Works well in fragrances as a heliotropine note with a mild cinnamon finish"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCOC(=O)c1ccccc1N", "smiles": "CCOC(=O)c1ccccc1N", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 0.9617829274691974, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:CCOC(C)OCC", "descriptor_distribution": {"E": 0.4, "F": 0.2, "G": 0.2, "Y": 0.2}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 8.0, "rotatable_bonds": 4.0, "tpsa": 18.46}, "log10_vapor_pressure_pa": null, "logp": 1.4054, "matched_description_terms_by_class": {"E": ["nut", "vegetable"], "F": ["fruity"], "G": ["green"], "Y": ["earthy"]}, "molecular_weight": 118.176, "name": "acetal", "natural_synthetic": "unknown", "odor_description": "ether green nut earthy sweet vegetable | Agreeable, refreshing, fruity-green odor", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1019481", "text": "ether green nut earthy sweet vegetable"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 6, "text": "Agreeable, refreshing, fruity-green odor"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:CCOC(C)OCC", "smiles": "CCOC(C)OCC", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.2863832851568322, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
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{"boiling_point_k": null, "cas": "SMILES:COC(=O)CCc1ccccc1", "descriptor_distribution": {"F": 0.3333333333333333, "P": 0.3333333333333333, "Q": 0.3333333333333333}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.3, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 12.0, "rotatable_bonds": 3.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 1.7921999999999998, "matched_description_terms_by_class": {"F": ["fruity"], "P": ["honey"], "Q": ["balsam"]}, "molecular_weight": 164.204, "name": "methyl 3-phenylpropionate", "natural_synthetic": "unknown", "odor_description": "honey fruity wine balsam floral", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1032981", "text": "honey fruity wine balsam floral"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:COC(=O)CCc1ccccc1", "smiles": "COC(=O)CCc1ccccc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.780561905306738, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:COC(=O)Cc1ccccc1", "descriptor_distribution": {"A": 0.2, "E": 0.2, "F": 0.2, "P": 0.2, "S": 0.2}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.2222222222222222, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 11.0, "rotatable_bonds": 2.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 1.4021, "matched_description_terms_by_class": {"A": ["waxy"], "E": ["almond"], "F": ["fruity"], "P": ["honey"], "S": ["spice"]}, "molecular_weight": 150.177, "name": "methyl phenylacetate", "natural_synthetic": "unknown", "odor_description": "sweet floral honey spice waxy almond | Sweet, floral, fruity, honey and spice like", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1008431", "text": "sweet floral honey spice waxy almond"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1008431", "text": "Sweet, floral, fruity, honey and spice like"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:COC(=O)Cc1ccccc1", "smiles": "COC(=O)Cc1ccccc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.575017255016447, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:COC(=O)c1ccc(C)cc1", "descriptor_distribution": {"N": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.2222222222222222, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 11.0, "rotatable_bonds": 1.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 1.78162, "matched_description_terms_by_class": {"N": ["ylang"]}, "molecular_weight": 150.177, "name": "methyl 4-methylbenzoate", "natural_synthetic": "unknown", "odor_description": "sweet anisic floral ylang", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1259321", "text": "sweet anisic floral ylang"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:COC(=O)c1ccc(C)cc1", "smiles": "COC(=O)c1ccc(C)cc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5104835916108301, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:COC(=O)c1ccc(O)cc1", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.125, "h_acceptors": 3.0, "h_donors": 1.0, "heavy_atoms": 11.0, "rotatable_bonds": 1.0, "tpsa": 46.53}, "log10_vapor_pressure_pa": null, "logp": 1.1788, "matched_description_terms_by_class": {}, "molecular_weight": 152.149, "name": "methyl 4-hydroxybenzoate", "natural_synthetic": "unknown", "odor_description": "odorless", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1032731", "text": "odorless"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:COC(=O)c1ccc(O)cc1", "smiles": "COC(=O)c1ccc(O)cc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4626926169701993, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:COC(=O)c1ccccc1O", "descriptor_distribution": {"B": 0.5, "F": 0.5}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.125, "h_acceptors": 3.0, "h_donors": 1.0, "heavy_atoms": 11.0, "rotatable_bonds": 1.0, "tpsa": 46.53}, "log10_vapor_pressure_pa": null, "logp": 1.1787999999999998, "matched_description_terms_by_class": {"B": ["minty"], "F": ["fruity"]}, "molecular_weight": 152.14899999999997, "name": "methyl salicylate", "natural_synthetic": "unknown", "odor_description": "Warm, sweet, rooty-fruity odor of moderate to poor tenacity. Pungent-sweet, fruity-rooty odor with burning sensation at high concentration. As a result of the subconscious reaction in people who are regular users of candy, flavored with Methylsalicylate, or dentifrice etc., the comment “minty” is often used for description of the flavor or odor of this ester. The most reliable judges for odor description are those who are not users of the item as a flavor. ln fact, the title material is a typical example of an aroma-chemical with widely different end-use% and, consequently, having widely different descriptions of its odor and flavor attached to it. Since the material was used mainly as an industrial masking odor in Europe (perfuming of gummed paperstrips, labels, glue, etc.), while it was originally (in the shape of natural Wintergreen oil) an American flavor, an American-Indian Tea, a folksmedicine, and later, the most popular chemical flavoring agent for candy and soft drinks through many decades - the ester will obviously have very different odor/flavor descriptions in different countries. S.A.) odor of the Methylester", "odor_descriptions": [{"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 2241, "text": "Warm, sweet, rooty-fruity odor of moderate to poor tenacity. Pungent-sweet, fruity-rooty odor with burning sensation at high concentration. As a result of the subconscious reaction in people who are regular users of candy, flavored with Methylsalicylate, or dentifrice etc., the comment “minty” is often used for description of the flavor or odor of this ester. The most reliable judges for odor description are those who are not users of the item as a flavor. ln fact, the title material is a typical example of an aroma-chemical with widely different end-use% and, consequently, having widely different descriptions of its odor and flavor attached to it. Since the material was used mainly as an industrial masking odor in Europe (perfuming of gummed paperstrips, labels, glue, etc.), while it was originally (in the shape of natural Wintergreen oil) an American flavor, an American-Indian Tea, a folksmedicine, and later, the most popular chemical flavoring agent for candy and soft drinks through many decades - the ester will obviously have very different odor/flavor descriptions in different countries. S.A.) odor of the Methylester"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:COC(=O)c1ccccc1O", "smiles": "COC(=O)c1ccccc1O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.360465209256491, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:COC(=O)c1cccnc1", "descriptor_distribution": {"H": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.14285714285714285, "h_acceptors": 3.0, "h_donors": 0.0, "heavy_atoms": 10.0, "rotatable_bonds": 1.0, "tpsa": 39.19}, "log10_vapor_pressure_pa": null, "logp": 0.8681999999999999, "matched_description_terms_by_class": {"H": ["herbaceous", "herbal"]}, "molecular_weight": 137.138, "name": "methyl nicotinate", "natural_synthetic": "unknown", "odor_description": "warm herbal tobacco | This ester has found limited use in perfume. Warm, but nauseating, sweet-herbaceous odor with mildly tobacco-like notes and moderate tenacity. In extreme dilution it displays a sweet-herbaceous, quite pleasant odor", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1028141", "text": "warm herbal tobacco"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 2126, "text": "This ester has found limited use in perfume. Warm, but nauseating, sweet-herbaceous odor with mildly tobacco-like notes and moderate tenacity. In extreme dilution it displays a sweet-herbaceous, quite pleasant odor"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:COC(=O)c1cccnc1", "smiles": "COC(=O)c1cccnc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4277295007796347, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:COC(C)=O", "descriptor_distribution": {"F": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.6666666666666666, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 5.0, "rotatable_bonds": 0.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 0.17930000000000001, "matched_description_terms_by_class": {"F": ["fruity"]}, "molecular_weight": 74.07900000000001, "name": "methyl acetate", "natural_synthetic": "unknown", "odor_description": "ether sweet fruity | Etherial and solvent-like, estry, fruity, winey, cognac and rum", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1032001", "text": "ether sweet fruity"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1032001", "text": "Etherial and solvent-like, estry, fruity, winey, cognac and rum"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:COC(C)=O", "smiles": "COC(C)=O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.7101185765942726, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:COC=O", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.5, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 4.0, "rotatable_bonds": 1.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": -0.2108000000000001, "matched_description_terms_by_class": {}, "molecular_weight": 60.05200000000001, "name": "methyl formate", "natural_synthetic": "unknown", "odor_description": "Very ethereal-diffusive odor of winey Chloroform-t ype", "odor_descriptions": [{"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 2029, "text": "Very ethereal-diffusive odor of winey Chloroform-t ype"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:COC=O", "smiles": "COC=O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.7560233409385164, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:COCCOCCO", "descriptor_distribution": {"H": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 3.0, "h_donors": 1.0, "heavy_atoms": 8.0, "rotatable_bonds": 5.0, "tpsa": 38.69}, "log10_vapor_pressure_pa": null, "logp": -0.3583, "matched_description_terms_by_class": {"H": ["herbaceous"]}, "molecular_weight": 120.148, "name": "2-(2-methoxyethoxy)ethanol", "natural_synthetic": "unknown", "odor_description": "Mild, sweet, nauseating-floral, warm-herbaceous odor of moderate tenacity. The commercial grades may vary in odor quality, and there are unacceptable types among the less pure materials", "odor_descriptions": [{"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 1132, "text": "Mild, sweet, nauseating-floral, warm-herbaceous odor of moderate tenacity. The commercial grades may vary in odor quality, and there are unacceptable types among the less pure materials"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:COCCOCCO", "smiles": "COCCOCCO", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.6068222463447006, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:COCOC", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 5.0, "rotatable_bonds": 2.0, "tpsa": 18.46}, "log10_vapor_pressure_pa": null, "logp": 0.23670000000000002, "matched_description_terms_by_class": {}, "molecular_weight": 76.095, "name": "dimethoxymethane", "natural_synthetic": "unknown", "odor_description": "chloroform", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1238941", "text": "chloroform"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:COCOC", "smiles": "COCOC", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.7559052746767647, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:COc1cc(C(C)=O)ccc1O", "descriptor_distribution": {"S": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.2222222222222222, "h_acceptors": 3.0, "h_donors": 1.0, "heavy_atoms": 12.0, "rotatable_bonds": 2.0, "tpsa": 46.53}, "log10_vapor_pressure_pa": null, "logp": 1.6033999999999997, "matched_description_terms_by_class": {"S": ["spicy"]}, "molecular_weight": 166.17599999999996, "name": "acetovanillone", "natural_synthetic": "unknown", "odor_description": "faint sweet vanillin | Very faint, sweet odor, remotely reminiscent of Vanillin, but less spicy, somewhat fresher. Could find some use as a fixative in perfumery, but lends little odor to the compounds in which it is incorporated", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1057511", "text": "faint sweet vanillin"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 28, "text": "Very faint, sweet odor, remotely reminiscent of Vanillin, but less spicy, somewhat fresher. Could find some use as a fixative in perfumery, but lends little odor to the compounds in which it is incorporated"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:COc1cc(C(C)=O)ccc1O", "smiles": "COc1cc(C(C)=O)ccc1O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.6534720543276733, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:COc1cc(C)ccc1O", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.25, "h_acceptors": 2.0, "h_donors": 1.0, "heavy_atoms": 10.0, "rotatable_bonds": 1.0, "tpsa": 29.46}, "log10_vapor_pressure_pa": null, "logp": 1.7092199999999997, "matched_description_terms_by_class": {}, "molecular_weight": 138.16599999999997, "name": "2-methoxy-4-methylphenol", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:COc1cc(C)ccc1O", "smiles": "COc1cc(C)ccc1O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.7494299983202752, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:COc1cc(C=O)ccc1O", "descriptor_distribution": {"V": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.125, "h_acceptors": 3.0, "h_donors": 1.0, "heavy_atoms": 11.0, "rotatable_bonds": 2.0, "tpsa": 46.53}, "log10_vapor_pressure_pa": null, "logp": 1.2133, "matched_description_terms_by_class": {}, "molecular_weight": 152.14899999999997, "name": "vanillin", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:COc1cc(C=O)ccc1O", "smiles": "COc1cc(C=O)ccc1O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5644967128813938, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:COc1ccc(C(=O)O)cc1", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.125, "h_acceptors": 2.0, "h_donors": 1.0, "heavy_atoms": 11.0, "rotatable_bonds": 2.0, "tpsa": 46.53}, "log10_vapor_pressure_pa": null, "logp": 1.3934, "matched_description_terms_by_class": {}, "molecular_weight": 152.14899999999997, "name": "4-methoxybenzoic acid", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:COc1ccc(C(=O)O)cc1", "smiles": "COc1ccc(C(=O)O)cc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5608417470102447, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
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{"boiling_point_k": null, "cas": "SMILES:COc1ccc(COC(=O)Cc2ccccc2)cc1", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.1875, "h_acceptors": 3.0, "h_donors": 0.0, "heavy_atoms": 19.0, "rotatable_bonds": 5.0, "tpsa": 35.53}, "log10_vapor_pressure_pa": null, "logp": 2.9811000000000014, "matched_description_terms_by_class": {}, "molecular_weight": 256.301, "name": "4-methoxybenzyl phenylacetate", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:COc1ccc(COC(=O)Cc2ccccc2)cc1", "smiles": "COc1ccc(COC(=O)Cc2ccccc2)cc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4341806841595135, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:COc1ccc(COC(C)=O)cc1", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.3, "h_acceptors": 3.0, "h_donors": 0.0, "heavy_atoms": 13.0, "rotatable_bonds": 3.0, "tpsa": 35.53}, "log10_vapor_pressure_pa": null, "logp": 1.7583, "matched_description_terms_by_class": {}, "molecular_weight": 180.203, "name": "4-methoxybenzyl acetate", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:COc1ccc(COC(C)=O)cc1", "smiles": "COc1ccc(COC(C)=O)cc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.7244911363590785, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:COc1ccc2ccccc2c1", "descriptor_distribution": {"C": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.09090909090909091, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 12.0, "rotatable_bonds": 1.0, "tpsa": 9.23}, "log10_vapor_pressure_pa": null, "logp": 2.8484000000000007, "matched_description_terms_by_class": {"C": ["orange"]}, "molecular_weight": 158.2, "name": "2-methoxynaphthalene", "natural_synthetic": "unknown", "odor_description": "sweet naphthyl floral orange blossom acacia neroli", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1012111", "text": "sweet naphthyl floral orange blossom acacia neroli"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:COc1ccc2ccccc2c1", "smiles": "COc1ccc2ccccc2c1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.1319963327618243, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:COc1cccc(C)c1", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.25, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 9.0, "rotatable_bonds": 1.0, "tpsa": 9.23}, "log10_vapor_pressure_pa": null, "logp": 2.0036199999999997, "matched_description_terms_by_class": {}, "molecular_weight": 122.16699999999997, "name": "3-methylanisole", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:COc1cccc(C)c1", "smiles": "COc1cccc(C)c1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5773563542881346, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:COc1cccc(OC)c1O", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.25, "h_acceptors": 3.0, "h_donors": 1.0, "heavy_atoms": 11.0, "rotatable_bonds": 2.0, "tpsa": 38.69}, "log10_vapor_pressure_pa": null, "logp": 1.4093999999999995, "matched_description_terms_by_class": {}, "molecular_weight": 154.16499999999996, "name": "2,6-dimethoxyphenol", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:COc1cccc(OC)c1O", "smiles": "COc1cccc(OC)c1O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.7477813978990784, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:COc1ccccc1", "descriptor_distribution": {"P": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.14285714285714285, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 8.0, "rotatable_bonds": 1.0, "tpsa": 9.23}, "log10_vapor_pressure_pa": null, "logp": 1.6952, "matched_description_terms_by_class": {"P": ["phenolic"]}, "molecular_weight": 108.13999999999997, "name": "anisole", "natural_synthetic": "unknown", "odor_description": "phenolic gasoline ethereal anise | It is stable. Powerful and harsh, yet very sweet odor, rather chemical and not reminiscent of any natural material, except perhaps remotely of Anise, Its odor is often classified as “anisic”, but the author finds that this term would not be used by perfumers", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1031451", "text": "phenolic gasoline ethereal anise"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 246, "text": "It is stable. Powerful and harsh, yet very sweet odor, rather chemical and not reminiscent of any natural material, except perhaps remotely of Anise, Its odor is often classified as “anisic”, but the author finds that this term would not be used by perfumers"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:COc1ccccc1", "smiles": "COc1ccccc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4211189800137236, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:COc1ccccc1-c1ccccc1", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.07692307692307693, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 14.0, "rotatable_bonds": 2.0, "tpsa": 9.23}, "log10_vapor_pressure_pa": null, "logp": 3.3622000000000014, "matched_description_terms_by_class": {}, "molecular_weight": 184.238, "name": "2-methoxybiphenyl", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:COc1ccccc1-c1ccccc1", "smiles": "COc1ccccc1-c1ccccc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4687798584352898, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
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{"boiling_point_k": null, "cas": "SMILES:O=CCc1ccccc1", "descriptor_distribution": {"G": 0.25, "P": 0.25, "R": 0.25, "Y": 0.25}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.125, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 9.0, "rotatable_bonds": 2.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 1.428, "matched_description_terms_by_class": {"G": ["green"], "P": ["honey"], "R": ["rose"], "Y": ["earthy"]}, "molecular_weight": 120.15099999999997, "name": "phenylacetaldehyde", "natural_synthetic": "unknown", "odor_description": "green floral rose clover | green sweet floral hyacinth clover honey cocoa | Honey, floral rose, sweet, powdery, fermented, chocolate with a slight earthy nuance", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1009941", "text": "green floral rose clover"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1009931", "text": "green sweet floral hyacinth clover honey cocoa"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1009931", "text": "Honey, floral rose, sweet, powdery, fermented, chocolate with a slight earthy nuance"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:O=CCc1ccccc1", "smiles": "O=CCc1ccccc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5531952839419687, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:O=COCC=Cc1ccccc1", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.1, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 12.0, "rotatable_bonds": 4.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 1.8728, "matched_description_terms_by_class": {}, "molecular_weight": 162.18799999999996, "name": "2-propen-1-ol, 3-phenyl-, 1-formate", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:O=COCC=Cc1ccccc1", "smiles": "O=COCC=Cc1ccccc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.454314664549221, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:O=COCCc1ccccc1", "descriptor_distribution": {"G": 0.3333333333333333, "H": 0.3333333333333333, "R": 0.3333333333333333}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.2222222222222222, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 11.0, "rotatable_bonds": 4.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 1.4021, "matched_description_terms_by_class": {"G": ["green"], "H": ["herbal"], "R": ["rose"]}, "molecular_weight": 150.177, "name": "2-phenylethyl formate", "natural_synthetic": "unknown", "odor_description": "rose green hyacinth watercress herbal", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1026431", "text": "rose green hyacinth watercress herbal"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:O=COCCc1ccccc1", "smiles": "O=COCCc1ccccc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 0.9869021424637191, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:O=COCc1ccccc1", "descriptor_distribution": {"E": 0.25, "F": 0.5, "S": 0.25}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.125, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 10.0, "rotatable_bonds": 3.0, "tpsa": 26.3}, "log10_vapor_pressure_pa": null, "logp": 1.3596, "matched_description_terms_by_class": {"E": ["almond"], "F": ["cherry", "fruity"], "S": ["spicy"]}, "molecular_weight": 136.14999999999998, "name": "benzyl formate", "natural_synthetic": "unknown", "odor_description": "Chemical with a cherry fruity almond nuance | floral fruity spicy almond cranberry black tea", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1012591", "text": "Chemical with a cherry fruity almond nuance"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1012591", "text": "floral fruity spicy almond cranberry black tea"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:O=COCc1ccccc1", "smiles": "O=COCc1ccccc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.3043443160949235, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:O=Cc1ccccc1O", "descriptor_distribution": {"B": 0.16666666666666666, "H": 0.16666666666666666, "P": 0.3333333333333333, "S": 0.3333333333333333}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.0, "h_acceptors": 2.0, "h_donors": 1.0, "heavy_atoms": 9.0, "rotatable_bonds": 1.0, "tpsa": 37.3}, "log10_vapor_pressure_pa": null, "logp": 1.2046999999999997, "matched_description_terms_by_class": {"B": ["cooling"], "H": ["herbaceous"], "P": ["medicinal", "phenolic"], "S": ["cinnamon", "spicy"]}, "molecular_weight": 122.12299999999996, "name": "salicylaldehyde", "natural_synthetic": "unknown", "odor_description": "medical spicy cinnamon wintergreen cooling | Medicinal, spicy cinnamon-wintergreen like cooling note | Pungent, irritating odor reminiscent of Benzaldehyde, Acetophenone and Nitrobenzene, but with distinct halogeno-phenolic notes. Maurer (103-298) that the common description “pleasant floral New-Mown-Hay odor” is not only misleading, but also very incomplete. Even if the odor would be generally described as “pleasant and floral”, one should avoid phrases which almost imply or encourage a use of a hazardous material. In extreme dilution, the odor is warm, herbaceous, spicy-floral but the phenolic note remains perceptible", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1028641", "text": "medical spicy cinnamon wintergreen cooling"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1028641", "text": "Medicinal, spicy cinnamon-wintergreen like cooling note"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 2815, "text": "Pungent, irritating odor reminiscent of Benzaldehyde, Acetophenone and Nitrobenzene, but with distinct halogeno-phenolic notes. Maurer (103-298) that the common description “pleasant floral New-Mown-Hay odor” is not only misleading, but also very incomplete. Even if the odor would be generally described as “pleasant and floral”, one should avoid phrases which almost imply or encourage a use of a hazardous material. In extreme dilution, the odor is warm, herbaceous, spicy-floral but the phenolic note remains perceptible"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:O=Cc1ccccc1O", "smiles": "O=Cc1ccccc1O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5134304066775277, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:O=Cc1ccco1", "descriptor_distribution": {"S": 0.5, "W": 0.5}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.0, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 7.0, "rotatable_bonds": 1.0, "tpsa": 30.21}, "log10_vapor_pressure_pa": null, "logp": 1.0920999999999998, "matched_description_terms_by_class": {"E": ["almond"], "P": ["phenolic"], "S": ["cinnamon", "spicy"], "V": ["caramellic"], "W": ["woody"]}, "molecular_weight": 96.08499999999998, "name": "furfural", "natural_synthetic": "unknown", "odor_description": "sweet woody almond fragrant baked bread | Sweet, brown, woody, bready, caramellic, with a slight phenolic nuance | most oils, NOTE:The perfume and flavor literature shows Mild, warm, spicy-woody, sweet odor, great confusion with respect to the nomenclatsomewhat reminiscent of Cinnamon", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1008441", "text": "sweet woody almond fragrant baked bread"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1008441", "text": "Sweet, brown, woody, bready, caramellic, with a slight phenolic nuance"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 1414, "text": "most oils, NOTE:The perfume and flavor literature shows Mild, warm, spicy-woody, sweet odor, great confusion with respect to the nomenclatsomewhat reminiscent of Cinnamon"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:O=Cc1ccco1", "smiles": "O=Cc1ccco1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5483642177099568, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:O=Cc1cccs1", "descriptor_distribution": {"E": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.0, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 7.0, "rotatable_bonds": 1.0, "tpsa": 17.07}, "log10_vapor_pressure_pa": null, "logp": 1.5605999999999998, "matched_description_terms_by_class": {"E": ["sulfurous"]}, "molecular_weight": 112.15299999999998, "name": "thiophene-2-carbaldehyde", "natural_synthetic": "unknown", "odor_description": "sulfurous", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1181011", "text": "sulfurous"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:O=Cc1cccs1", "smiles": "O=Cc1cccs1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5312389407547935, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:OC(c1ccccc1)c1ccccc1", "descriptor_distribution": {"G": 0.5, "R": 0.5}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.07692307692307693, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 14.0, "rotatable_bonds": 2.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": null, "logp": 2.7683000000000013, "matched_description_terms_by_class": {"G": ["green"], "R": ["rose"]}, "molecular_weight": 184.23799999999997, "name": "diphenylmethanol", "natural_synthetic": "unknown", "odor_description": "weedy green rose", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1022151", "text": "weedy green rose"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:OC(c1ccccc1)c1ccccc1", "smiles": "OC(c1ccccc1)c1ccccc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.2987284839977775, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:OC1CCCCC1", "descriptor_distribution": {"B": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 7.0, "rotatable_bonds": 0.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": null, "logp": 1.3114, "matched_description_terms_by_class": {"B": ["camphor", "menthol"], "P": ["phenol"]}, "molecular_weight": 100.161, "name": "cyclohexanol", "natural_synthetic": "unknown", "odor_description": "camphor menthol phenol", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1017341", "text": "camphor menthol phenol"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:OC1CCCCC1", "smiles": "OC1CCCCC1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5196404457250736, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:OCC(O)CO", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 3.0, "h_donors": 3.0, "heavy_atoms": 6.0, "rotatable_bonds": 2.0, "tpsa": 60.69}, "log10_vapor_pressure_pa": null, "logp": -1.6681000000000001, "matched_description_terms_by_class": {}, "molecular_weight": 92.09399999999998, "name": "glycerol", "natural_synthetic": "unknown", "odor_description": "odorless | Commercial grades usually have a faint odor, which can be due to absorbed impurities from the outside, from the container, etc", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1008461", "text": "odorless"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 1407, "text": "Commercial grades usually have a faint odor, which can be due to absorbed impurities from the outside, from the container, etc"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:OCC(O)CO", "smiles": "OCC(O)CO", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5378224373960105, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:OCC1CCCO1", "descriptor_distribution": {"E": 0.5, "V": 0.5}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 2.0, "h_donors": 1.0, "heavy_atoms": 7.0, "rotatable_bonds": 1.0, "tpsa": 29.46}, "log10_vapor_pressure_pa": null, "logp": 0.1577, "matched_description_terms_by_class": {"E": ["vegetable"], "V": ["caramel"]}, "molecular_weight": 102.133, "name": "tetrahydrofurfuryl alcohol", "natural_synthetic": "unknown", "odor_description": "vegetable cauliflower faint warm oily caramel", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1034891", "text": "vegetable cauliflower faint warm oily caramel"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:OCC1CCCO1", "smiles": "OCC1CCCO1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.6234364548479983, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:OCCNCCO", "descriptor_distribution": {"E": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 3.0, "h_donors": 3.0, "heavy_atoms": 7.0, "rotatable_bonds": 4.0, "tpsa": 52.489999999999995}, "log10_vapor_pressure_pa": null, "logp": -1.4394, "matched_description_terms_by_class": {"E": ["fish"]}, "molecular_weight": 105.137, "name": "diethanolamine", "natural_synthetic": "unknown", "odor_description": "mild rotten fish ammonia", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1236621", "text": "mild rotten fish ammonia"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:OCCNCCO", "smiles": "OCCNCCO", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5514977980089821, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:OCCOCCO", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 3.0, "h_donors": 2.0, "heavy_atoms": 7.0, "rotatable_bonds": 4.0, "tpsa": 49.69}, "log10_vapor_pressure_pa": null, "logp": -1.0124, "matched_description_terms_by_class": {}, "molecular_weight": 106.12099999999998, "name": "diethylene glycol", "natural_synthetic": "unknown", "odor_description": "odorless", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1234831", "text": "odorless"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:OCCOCCO", "smiles": "OCCOCCO", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.3003053556295687, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:OC[C@@H](O)C(O)[C@@H](O)CO", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 5.0, "h_donors": 5.0, "heavy_atoms": 10.0, "rotatable_bonds": 4.0, "tpsa": 101.15}, "log10_vapor_pressure_pa": null, "logp": -2.9462999999999995, "matched_description_terms_by_class": {}, "molecular_weight": 152.146, "name": "xylitol", "natural_synthetic": "unknown", "odor_description": "odorless", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1297141", "text": "odorless"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:OC[C@@H](O)C(O)[C@@H](O)CO", "smiles": "OC[C@@H](O)C(O)[C@@H](O)CO", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4244288917813455, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO", "descriptor_distribution": {"V": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 6.0, "h_donors": 6.0, "heavy_atoms": 12.0, "rotatable_bonds": 5.0, "tpsa": 121.38000000000001}, "log10_vapor_pressure_pa": null, "logp": -3.585399999999998, "matched_description_terms_by_class": {"V": ["caramel"]}, "molecular_weight": 182.172, "name": "d-sorbitol", "natural_synthetic": "unknown", "odor_description": "odorless to sweet caramel", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1034721", "text": "odorless to sweet caramel"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.6540069226227951, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 6.0, "h_donors": 6.0, "heavy_atoms": 12.0, "rotatable_bonds": 5.0, "tpsa": 121.38000000000001}, "log10_vapor_pressure_pa": null, "logp": -3.585399999999998, "matched_description_terms_by_class": {}, "molecular_weight": 182.172, "name": "d-mannitol", "natural_synthetic": "unknown", "odor_description": "odorless", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1030941", "text": "odorless"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO", "smiles": "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.6540069226227951, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 5.0, "h_donors": 4.0, "heavy_atoms": 10.0, "rotatable_bonds": 0.0, "tpsa": 90.15}, "log10_vapor_pressure_pa": null, "logp": -2.5823, "matched_description_terms_by_class": {}, "molecular_weight": 150.13, "name": "alpha-d-xylopyranose", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O", "smiles": "O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5946947159325229, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:Oc1cccc(O)c1", "descriptor_distribution": {"E": 0.3333333333333333, "W": 0.3333333333333333, "X": 0.3333333333333333}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.0, "h_acceptors": 2.0, "h_donors": 2.0, "heavy_atoms": 8.0, "rotatable_bonds": 0.0, "tpsa": 40.46}, "log10_vapor_pressure_pa": null, "logp": 1.0977999999999994, "matched_description_terms_by_class": {"D": ["creamy"], "E": ["nutty"], "P": ["phenolic"], "V": ["vanilla"]}, "molecular_weight": 110.11199999999997, "name": "resorcinol", "natural_synthetic": "unknown", "odor_description": "creamy, vanilla | nutty creamy phenolic hawthorn musty", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1009421", "text": "creamy, vanilla"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1009421", "text": "nutty creamy phenolic hawthorn musty"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:Oc1cccc(O)c1", "smiles": "Oc1cccc(O)c1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.467185682296491, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:Oc1ccccc1", "descriptor_distribution": {"P": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.0, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 7.0, "rotatable_bonds": 0.0, "tpsa": 20.23}, "log10_vapor_pressure_pa": null, "logp": 1.3921999999999997, "matched_description_terms_by_class": {"P": ["phenolic"]}, "molecular_weight": 94.11299999999997, "name": "phenol", "natural_synthetic": "unknown", "odor_description": "phenolic plastic rubber", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1009361", "text": "phenolic plastic rubber"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:Oc1ccccc1", "smiles": "Oc1ccccc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.452071862139376, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:SCCCS", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 1.0, "h_acceptors": 2.0, "h_donors": 2.0, "heavy_atoms": 5.0, "rotatable_bonds": 2.0, "tpsa": 0.0}, "log10_vapor_pressure_pa": null, "logp": 1.2361, "matched_description_terms_by_class": {}, "molecular_weight": 108.23100000000001, "name": "1,3-propanedithiol", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:SCCCS", "smiles": "SCCCS", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5691467485594468, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:SCc1ccccc1", "descriptor_distribution": {"B": 0.2, "E": 0.8}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.14285714285714285, "h_acceptors": 1.0, "h_donors": 1.0, "heavy_atoms": 8.0, "rotatable_bonds": 1.0, "tpsa": 0.0}, "log10_vapor_pressure_pa": null, "logp": 2.1164, "matched_description_terms_by_class": {"B": ["mint"], "E": ["alliaceous", "garlic", "onion", "sulfurous"]}, "molecular_weight": 124.20799999999998, "name": "benzyl mercaptan", "natural_synthetic": "unknown", "odor_description": "sharp alliaceous onion sulfurous garlic horseradish mint coffee | Sharp, sulfuraceous, onion, garlic, horseradish, mint and coffee", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1017561", "text": "sharp alliaceous onion sulfurous garlic horseradish mint coffee"}, {"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1017561", "text": "Sharp, sulfuraceous, onion, garlic, horseradish, mint and coffee"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:SCc1ccccc1", "smiles": "SCc1ccccc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.3640737792600475, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:c1ccc(-c2ccccc2)cc1", "descriptor_distribution": {"G": 0.3333333333333333, "R": 0.6666666666666666}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.0, "h_acceptors": 0.0, "h_donors": 0.0, "heavy_atoms": 12.0, "rotatable_bonds": 1.0, "tpsa": 0.0}, "log10_vapor_pressure_pa": null, "logp": 3.353600000000002, "matched_description_terms_by_class": {"G": ["green"], "R": ["geranium", "rose"]}, "molecular_weight": 154.21199999999996, "name": "biphenyl", "natural_synthetic": "unknown", "odor_description": "pungent rose green geranium | Peculiar odor, gassy-green, remotely reminiscent of Geranium, but overall mild and rather nondescript, choking in high concentration. Sometimss described as “metallic” odor", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1012421", "text": "pungent rose green geranium"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 1077, "text": "Peculiar odor, gassy-green, remotely reminiscent of Geranium, but overall mild and rather nondescript, choking in high concentration. Sometimss described as “metallic” odor"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:c1ccc(-c2ccccc2)cc1", "smiles": "c1ccc(-c2ccccc2)cc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.2162742714983716, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:c1ccc(CC2OCCO2)cc1", "descriptor_distribution": {}, "descriptor_provenance": null, "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.4, "h_acceptors": 2.0, "h_donors": 0.0, "heavy_atoms": 12.0, "rotatable_bonds": 2.0, "tpsa": 18.46}, "log10_vapor_pressure_pa": null, "logp": 1.6019999999999999, "matched_description_terms_by_class": {}, "molecular_weight": 164.204, "name": "2-benzyl-1,3-dioxolane", "natural_synthetic": "unknown", "odor_description": "", "odor_descriptions": [], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:c1ccc(CC2OCCO2)cc1", "smiles": "c1ccc(CC2OCCO2)cc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.4212304077691735, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:c1ccc(COCc2ccccc2)cc1", "descriptor_distribution": {"F": 0.4, "R": 0.2, "Y": 0.4}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.14285714285714285, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 15.0, "rotatable_bonds": 4.0, "tpsa": 9.23}, "log10_vapor_pressure_pa": null, "logp": 3.403400000000002, "matched_description_terms_by_class": {"F": ["cherry", "fruity"], "R": ["rose"], "Y": ["earthy", "mushroom"]}, "molecular_weight": 198.26500000000001, "name": "dibenzyl ether", "natural_synthetic": "unknown", "odor_description": "sweet fruity cherry earthy mushroom rose plastic", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1012651", "text": "sweet fruity cherry earthy mushroom rose plastic"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:c1ccc(COCc2ccccc2)cc1", "smiles": "c1ccc(COCc2ccccc2)cc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.0791526336795705, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:c1ccc(Cc2ccccc2)cc1", "descriptor_distribution": {"G": 0.5, "R": 0.5}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.07692307692307693, "h_acceptors": 0.0, "h_donors": 0.0, "heavy_atoms": 13.0, "rotatable_bonds": 2.0, "tpsa": 0.0}, "log10_vapor_pressure_pa": null, "logp": 3.277400000000002, "matched_description_terms_by_class": {"G": ["green"], "R": ["geranium"]}, "molecular_weight": 168.239, "name": "diphenylmethane", "natural_synthetic": "unknown", "odor_description": "sweet green wet plastic geranium", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1008911", "text": "sweet green wet plastic geranium"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:c1ccc(Cc2ccccc2)cc1", "smiles": "c1ccc(Cc2ccccc2)cc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.1702844869612548, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
{"boiling_point_k": null, "cas": "SMILES:c1ccc2ccccc2c1", "descriptor_distribution": {"T": 1.0}, "descriptor_provenance": "legacy-v8.2-clause-guard-dominance", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.0, "h_acceptors": 0.0, "h_donors": 0.0, "heavy_atoms": 10.0, "rotatable_bonds": 0.0, "tpsa": 0.0}, "log10_vapor_pressure_pa": null, "logp": 2.839800000000001, "matched_description_terms_by_class": {}, "molecular_weight": 128.17399999999995, "name": "naphthalene", "natural_synthetic": "unknown", "odor_description": "pungent dry tarry | Pungent, choking dry-tarry odor of moderate to poor tenacity. The fact that wool, impregnated with Naphthalene vapors will smell of “Naphthalene” for a very long time is based on the presence of impurities of lower vapor pressure in commercial grade Naphthalene. Naphthalene is not used as such in perfume compositions, but it may occur as an impurity, or it may appear as a material of undesirable odor to be overcome by a masking composition. Naphthalene has been used as such for masking of unpleasant odors, but the author finds it questionable whether the Naphthalene odor is really preferred (by the majority of the public) as more acceptable than the odors which it is supposed to overcome", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1268211", "text": "pungent dry tarry"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 2296, "text": "Pungent, choking dry-tarry odor of moderate to poor tenacity. The fact that wool, impregnated with Naphthalene vapors will smell of “Naphthalene” for a very long time is based on the presence of impurities of lower vapor pressure in commercial grade Naphthalene. Naphthalene is not used as such in perfume compositions, but it may occur as an impurity, or it may appear as a material of undesirable odor to be overcome by a masking composition. Naphthalene has been used as such for masking of unpleasant odors, but the author finds it questionable whether the Naphthalene odor is really preferred (by the majority of the public) as more acceptable than the odors which it is supposed to overcome"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:c1ccc2ccccc2c1", "smiles": "c1ccc2ccccc2c1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.0680207489577547, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
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{"boiling_point_k": null, "cas": "SMILES:c1ccncc1", "descriptor_distribution": {"E": 1.0}, "descriptor_provenance": "description-crosswalk-v8.2+v11.1-term-weighted", "enrichment_pending": ["IFRA/allergen/use-level", "cost", "availability", "documented_usage_range"], "functional_groups": {"fraction_csp3": 0.0, "h_acceptors": 1.0, "h_donors": 0.0, "heavy_atoms": 6.0, "rotatable_bonds": 0.0, "tpsa": 12.89}, "log10_vapor_pressure_pa": null, "logp": 1.0816, "matched_description_terms_by_class": {"E": ["fishy"]}, "molecular_weight": 79.10199999999998, "name": "pyridine", "natural_synthetic": "unknown", "odor_description": "sickening sour putrid fishy amine | Pungent, penetrating and diffusive odor, C5H5N = 79.10 generally described as nauseating, but in ex-", "odor_descriptions": [{"join_method": "tgsc-cid-to-exact-structure-inchikey", "source": "goodscents-pyrfume-mirror", "source_ref": "1009251", "text": "sickening sour putrid fishy amine"}, {"join_method": "unique-exact-normalized-name", "source": "arctander", "source_ref": 2776, "text": "Pungent, penetrating and diffusive odor, C5H5N = 79.10 generally described as nauseating, but in ex-"}], "pimt_version": "v11", "poucher_tier": null, "profile_id": "v11_cas_SMILES:c1ccncc1", "smiles": "c1ccncc1", "source_fields": ["data/aroma_chemicals.jsonl"], "substantivity_log10_predicted": 1.5326045281832192, "substantivity_model": "pimt_v10_line_drawn_substantivity_gbm", "substitution_risks": [], "vapor_pressure_pa": null}
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