primary_name string | cas_number string | cid int64 | iupac_name string | canonical_smiles string | inchi string | inchi_key string | molecular_formula string | molecular_weight float64 | exact_mass float64 | xlogp float64 | tpsa float64 | complexity int64 | charge int64 | h_bond_donor_count int64 | h_bond_acceptor_count int64 | rotatable_bond_count int64 | heavy_atom_count int64 | flash_point string | boiling_point string | acute_aquatic_toxicity int64 | acute_toxicity_dermal int64 | acute_toxicity_inhalation int64 | acute_toxicity_oral int64 | aspiration_hazard int64 | carcinogenicity int64 | chronic_aquatic_toxicity int64 | eye_damage_irritation int64 | flammable_liquids int64 | flammable_solids int64 | germ_cell_mutagenicity int64 | metal_corrosion int64 | organic_peroxides int64 | reproductive_toxicity int64 | respiratory_sensitization int64 | self_reactive_substances int64 | skin_corrosion_irritation int64 | skin_sensitization int64 | stot_repeated_exposure int64 | stot_single_exposure int64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
METHYL 2-(DODECYLTHIOCARBONOTHIOYLTHIO)-2-METHYLPROPIONATE | 1088555-95-6 | 71,311,091 | methyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate | CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)OC | InChI=1S/C18H34O2S3/c1-5-6-7-8-9-10-11-12-13-14-15-22-17(21)23-18(2,3)16(19)20-4/h5-15H2,1-4H3 | NHWLEOYMZVCNBC-UHFFFAOYSA-N | C18H34O2S3 | 378.7 | 378.172094 | 8.3 | 109 | 330 | 0 | 0 | 5 | 16 | 23 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
3-CHLORO-3-METHYLHEXANE | 043197-78-0 | 142,659 | 3-chloro-3-methylhexane | CCCC(C)(CC)Cl | InChI=1S/C7H15Cl/c1-4-6-7(3,8)5-2/h4-6H2,1-3H3 | UTKDCNDVTOWUHW-UHFFFAOYSA-N | C7H15Cl | 134.65 | 134.086228 | 3.2 | 0 | 61 | 0 | 0 | 0 | 3 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
AMYL METHYL SULFIDE | 001741-83-9 | 15,620 | 1-methylsulfanylpentane | CCCCCSC | InChI=1S/C6H14S/c1-3-4-5-6-7-2/h3-6H2,1-2H3 | FOJGPFUFFHWGFQ-UHFFFAOYSA-N | C6H14S | 118.24 | 118.081622 | 2.7 | 25.3 | 27 | 0 | 0 | 1 | 4 | 7 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
N-PROPYLDIMETHYLMETHOXYSILANE | 018182-14-4 | 2,733,760 | methoxy-dimethyl-propylsilane | CCC[Si](C)(C)OC | InChI=1S/C6H16OSi/c1-5-6-8(3,4)7-2/h5-6H2,1-4H3 | NCHMPORHGFKNSI-UHFFFAOYSA-N | C6H16OSi | 132.28 | 132.097042 | null | 9.2 | 61 | 0 | 0 | 1 | 3 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2,2,3,4,4,4-HEXAFLUOROBUTYL METHACRYLATE | 036405-47-7 | 549,772 | 2,2,3,4,4,4-hexafluorobutyl 2-methylprop-2-enoate | CC(=C)C(=O)OCC(C(C(F)(F)F)F)(F)F | InChI=1S/C8H8F6O2/c1-4(2)5(15)16-3-7(10,11)6(9)8(12,13)14/h6H,1,3H2,2H3 | DFVPUWGVOPDJTC-UHFFFAOYSA-N | C8H8F6O2 | 250.14 | 250.042849 | 3.3 | 26.3 | 283 | 0 | 0 | 8 | 5 | 16 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1-BROMOPENTANE (D11) | 126840-21-9 | 10,964,821 | 1-bromo-1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentane | [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])Br | InChI=1S/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3/i1D3,2D2,3D2,4D2,5D2 | YZWKKMVJZFACSU-GILSBCIXSA-N | C5H11Br | 162.11 | 161.07346 | 3.4 | 0 | 19 | 0 | 0 | 0 | 3 | 6 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
DIBUTOXYMETHANE | 002568-90-3 | 17,379 | 1-(butoxymethoxy)butane | CCCCOCOCCCC | InChI=1S/C9H20O2/c1-3-5-7-10-9-11-8-6-4-2/h3-9H2,1-2H3 | QLCJOAMJPCOIDI-UHFFFAOYSA-N | C9H20O2 | 160.25 | 160.14633 | 3.2 | 18.5 | 56 | 0 | 0 | 2 | 8 | 11 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
GLYCINE, 1,1-DIMETHYLETHYL ESTER | 006456-74-2 | 151,417 | tert-butyl 2-aminoacetate | CC(C)(C)OC(=O)CN | InChI=1S/C6H13NO2/c1-6(2,3)9-5(8)4-7/h4,7H2,1-3H3 | SJMDMGHPMLKLHQ-UHFFFAOYSA-N | C6H13NO2 | 131.17 | 131.094629 | 0.2 | 52.3 | 104 | 0 | 1 | 3 | 3 | 9 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2-PROPYNYL ETHER | 006921-27-3 | 23,349 | 3-prop-2-ynoxyprop-1-yne | C#CCOCC#C | InChI=1S/C6H6O/c1-3-5-7-6-4-2/h1-2H,5-6H2 | HRDCVMSNCBAMAM-UHFFFAOYSA-N | C6H6O | 94.11 | 94.041865 | 0.3 | 9.2 | 102 | 0 | 0 | 1 | 2 | 7 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TRIS(2,2,2-TRIFLUOROETHYL) BORATE | 000659-18-7 | 3,599,767 | tris(2,2,2-trifluoroethyl) borate | B(OCC(F)(F)F)(OCC(F)(F)F)OCC(F)(F)F | InChI=1S/C6H6BF9O3/c8-4(9,10)1-17-7(18-2-5(11,12)13)19-3-6(14,15)16/h1-3H2 | DIEXQJFSUBBIRP-UHFFFAOYSA-N | C6H6BF9O3 | 307.91 | 308.026628 | null | 27.7 | 217 | 0 | 0 | 12 | 6 | 19 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TRIS(TRIMETHYLSILYL)SILANE | 001873-77-4 | 123,134 | bis(trimethylsilyl)silyl-trimethylsilane | C[Si](C)(C)[SiH]([Si](C)(C)C)[Si](C)(C)C | InChI=1S/C9H28Si4/c1-11(2,3)10(12(4,5)6)13(7,8)9/h10H,1-9H3 | SQMFULTZZQBFBM-UHFFFAOYSA-N | C9H28Si4 | 248.66 | 248.126807 | null | 0 | 134 | 0 | 0 | 0 | 3 | 13 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
3-METHYL-1-PENTEN-4-YN-3-OL | 003230-69-1 | 97,815 | 3-methylpent-1-en-4-yn-3-ol | CC(C=C)(C#C)O | InChI=1S/C6H8O/c1-4-6(3,7)5-2/h1,5,7H,2H2,3H3 | VBATUBQIYXCZPA-UHFFFAOYSA-N | C6H8O | 96.13 | 96.057515 | 0.7 | 20.2 | 117 | 0 | 1 | 1 | 2 | 7 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
3-ETHYL-1-PENTYN-3-O | 006285-06-9 | 22,698 | 3-ethylpent-1-yn-3-ol | CCC(CC)(C#C)O | InChI=1S/C7H12O/c1-4-7(8,5-2)6-3/h1,8H,5-6H2,2-3H3 | PUNRPAWKFTXZIW-UHFFFAOYSA-N | C7H12O | 112.17 | 112.088815 | 1.3 | 20.2 | 103 | 0 | 1 | 1 | 3 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1,1-DIFLUORO-2-IODOETHANE | 000598-39-0 | 3,833,565 | 1,1-difluoro-2-iodoethane | C(C(F)F)I | InChI=1S/C2H3F2I/c3-2(4)1-5/h2H,1H2 | VMFCTZUYOILUMY-UHFFFAOYSA-N | C2H3F2I | 191.95 | 191.92475 | 2.2 | 0 | 21 | 0 | 0 | 2 | 1 | 5 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2-(1,1-DIMETHYLETHOXY) ETHANOL | 007580-85-0 | 24,232 | 2-[(2-methylpropan-2-yl)oxy]ethanol | CC(C)(C)OCCO | InChI=1S/C6H14O2/c1-6(2,3)8-5-4-7/h7H,4-5H2,1-3H3 | BDLXTDLGTWNUFM-UHFFFAOYSA-N | C6H14O2 | 118.17 | 118.09938 | 0.2 | 29.5 | 54 | 0 | 1 | 2 | 3 | 8 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 |
1,2-BIS(2-PROPYNYLOXY)ETHANE | 040842-04-4 | 11,083,951 | 3-(2-prop-2-ynoxyethoxy)prop-1-yne | C#CCOCCOCC#C | InChI=1S/C8H10O2/c1-3-5-9-7-8-10-6-4-2/h1-2H,5-8H2 | RNHWCSPBGKGOLM-UHFFFAOYSA-N | C8H10O2 | 138.16 | 138.06808 | 0.2 | 18.5 | 135 | 0 | 0 | 2 | 5 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
7-BROMO-1-HEPTENE | 004117-09-3 | 524,450 | 7-bromohept-1-ene | C=CCCCCCBr | InChI=1S/C7H13Br/c1-2-3-4-5-6-7-8/h2H,1,3-7H2 | GNYDYUQVALBGGZ-UHFFFAOYSA-N | C7H13Br | 177.08 | 176.02006 | 3.3 | 0 | 50 | 0 | 0 | 0 | 5 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1-PROPANOL, 2-CHLORO- | 000078-89-7 | 6,566 | 2-chloropropan-1-ol | CC(CO)Cl | InChI=1S/C3H7ClO/c1-3(4)2-5/h3,5H,2H2,1H3 | VZIQXGLTRZLBEX-UHFFFAOYSA-N | C3H7ClO | 94.54 | 94.018543 | 0.6 | 20.2 | 22 | 0 | 1 | 1 | 1 | 5 | 125 °F (NTP, 1992) | 271 to 273 °F at 760 mmHg (NTP, 1992) | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
2,3-HEPTANEDIONE | 000096-04-8 | 60,983 | heptane-2,3-dione | CCCCC(=O)C(=O)C | InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3 | FJPGAMCQJNLTJC-UHFFFAOYSA-N | C7H12O2 | 128.17 | 128.08373 | 1 | 34.1 | 116 | 0 | 0 | 2 | 4 | 9 | null | 64.00 °C. @ 18.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
5-HEPTENAL, 2,6-DIMETHYL- | 000106-72-9 | 61,016 | 2,6-dimethylhept-5-enal | CC(CCC=C(C)C)C=O | InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3 | YGFGZTXGYTUXBA-UHFFFAOYSA-N | C9H16O | 140.22 | 140.120115 | 2.5 | 17.1 | 121 | 0 | 0 | 1 | 4 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
HEPTANOIC ACID, METHYL ESTER | 000106-73-0 | 7,826 | methyl heptanoate | CCCCCCC(=O)OC | InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3 | XNCNNDVCAUWAIT-UHFFFAOYSA-N | C8H16O2 | 144.21 | 144.11503 | 3 | 26.3 | 89 | 0 | 0 | 2 | 6 | 10 | null | 174.00 °C. @ 760.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
BUTANOIC ACID, 3-METHYL-, ETHYL ESTER | 000108-64-5 | 7,945 | ethyl 3-methylbutanoate | CCOC(=O)CC(C)C | InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3 | PPXUHEORWJQRHJ-UHFFFAOYSA-N | C7H14O2 | 130.18 | 130.09938 | 1.7 | 26.3 | 86 | 0 | 0 | 2 | 4 | 9 | null | 131.00 to 133.00 °C. @ 760.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
BUTANOIC ACID, 3-METHYL-, BUTYL ESTER | 000109-19-3 | 7,981 | butyl 3-methylbutanoate | CCCCOC(=O)CC(C)C | InChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3 | AYWJSCLAAPJZEF-UHFFFAOYSA-N | C9H18O2 | 158.24 | 158.13068 | 2.6 | 26.3 | 108 | 0 | 0 | 2 | 6 | 11 | 53 °C | 150 °C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
5-HEXEN-2-ONE | 000109-49-9 | 7,989 | hex-5-en-2-one | CC(=O)CCC=C | InChI=1S/C6H10O/c1-3-4-5-6(2)7/h3H,1,4-5H2,2H3 | RNDVGJZUHCKENF-UHFFFAOYSA-N | C6H10O | 98.14 | 98.073165 | 1 | 17.1 | 74 | 0 | 0 | 1 | 3 | 7 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
3-HEXYN-2-OL | 000109-50-2 | 7,990 | hex-3-yn-2-ol | CCC#CC(C)O | InChI=1S/C6H10O/c1-3-4-5-6(2)7/h6-7H,3H2,1-2H3 | IFCAMPHNVKBSTF-UHFFFAOYSA-N | C6H10O | 98.14 | 98.073165 | 1 | 20.2 | 93 | 0 | 1 | 1 | 0 | 7 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1-Propanol, 3-ethoxy- | 000111-35-3 | 8,109 | 3-ethoxypropan-1-ol | CCOCCCO | InChI=1S/C5H12O2/c1-2-7-5-3-4-6/h6H,2-5H2,1H3 | XHMWPVBQGARKQM-UHFFFAOYSA-N | C5H12O2 | 104.15 | 104.08373 | 0.1 | 29.5 | 29 | 0 | 1 | 2 | 4 | 7 | 130 °F (NTP, 1992) | 320 to 322 °F at 760 mmHg (NTP, 1992) | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
HEXANOIC ACID, 2-ETHYL-, ZINC SALT | 000136-53-8 | 61,083 | zinc bis(2-ethylhexanoate) | CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Zn+2] | InChI=1S/2C8H16O2.Zn/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2 | IFNXAMCERSVZCV-UHFFFAOYSA-L | C16H30O4Zn | 351.8 | 350.143551 | null | 80.3 | 93 | 0 | 0 | 4 | 8 | 21 | null | null | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 |
HEPTANE, 2,2,6,6-TETRAMETHYL-4-METHYLENE- | 000141-70-8 | 67,334 | 2,2,6,6-tetramethyl-4-methylideneheptane | CC(C)(C)CC(=C)CC(C)(C)C | InChI=1S/C12H24/c1-10(8-11(2,3)4)9-12(5,6)7/h1,8-9H2,2-7H3 | TUFZRYOCZCLYJO-UHFFFAOYSA-N | C12H24 | 168.32 | 168.187801 | 5.3 | 0 | 132 | 0 | 0 | 0 | 4 | 12 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
BUTANOIC ACID, 4,4-DIFLUORO-3-OXO-, ETHYL ESTER | 000352-24-9 | 67,697 | ethyl 4,4-difluoro-3-oxobutanoate | CCOC(=O)CC(=O)C(F)F | InChI=1S/C6H8F2O3/c1-2-11-5(10)3-4(9)6(7)8/h6H,2-3H2,1H3 | CBDPWKVOPADMJC-UHFFFAOYSA-N | C6H8F2O3 | 166.12 | 166.04415 | 1.1 | 43.4 | 156 | 0 | 0 | 5 | 5 | 11 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
2-PROPENOIC ACID, 2,2,3,3,3-PENTAFLUOROPROPYL ESTER | 000356-86-5 | 67,744 | 2,2,3,3,3-pentafluoropropyl prop-2-enoate | C=CC(=O)OCC(C(F)(F)F)(F)F | InChI=1S/C6H5F5O2/c1-2-4(12)13-3-5(7,8)6(9,10)11/h2H,1,3H2 | JDVGNKIUXZQTFD-UHFFFAOYSA-N | C6H5F5O2 | 204.09 | 204.02097 | 2.5 | 26.3 | 208 | 0 | 0 | 7 | 4 | 13 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
SILANE, DIMETHOXYMETHYL(3,3,3-TRIFLUOROPROPYL)- | 000358-67-8 | 67,751 | dimethoxy-methyl-(3,3,3-trifluoropropyl)silane | CO[Si](C)(CCC(F)(F)F)OC | InChI=1S/C6H13F3O2Si/c1-10-12(3,11-2)5-4-6(7,8)9/h4-5H2,1-3H3 | DIJRHOZMLZRNLM-UHFFFAOYSA-N | C6H13F3O2Si | 202.25 | 202.063691 | null | 18.5 | 133 | 0 | 0 | 5 | 4 | 12 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
BUTANOIC ACID, 4,4,4-TRIFLUORO-3-OXO-, ETHYL ESTER | 000372-31-6 | 67,793 | ethyl 4,4,4-trifluoro-3-oxobutanoate | CCOC(=O)CC(=O)C(F)(F)F | InChI=1S/C6H7F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3 | OCJKUQIPRNZDTK-UHFFFAOYSA-N | C6H7F3O3 | 184.11 | 184.034729 | 1.4 | 43.4 | 185 | 0 | 0 | 6 | 4 | 12 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
2-PROPENOIC ACID, 2,2,3,3,4,4,4-HEPTAFLUOROBUTYL ESTER | 000424-64-6 | 67,923 | 2,2,3,3,4,4,4-heptafluorobutyl prop-2-enoate | C=CC(=O)OCC(C(C(F)(F)F)(F)F)(F)F | InChI=1S/C7H5F7O2/c1-2-4(15)16-3-5(8,9)6(10,11)7(12,13)14/h2H,1,3H2 | PLXOUIVCSUBZIX-UHFFFAOYSA-N | C7H5F7O2 | 254.1 | 254.017777 | 3.2 | 26.3 | 281 | 0 | 0 | 9 | 5 | 16 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2-PROPANOL, 1,3-DIFLUORO- | 000453-13-4 | 67,985 | 1,3-difluoropropan-2-ol | C(C(CF)O)F | InChI=1S/C3H6F2O/c4-1-3(6)2-5/h3,6H,1-2H2 | PVDLUGWWIOGCNH-UHFFFAOYSA-N | C3H6F2O | 96.08 | 96.038671 | -0.4 | 20.2 | 28 | 0 | 1 | 3 | 2 | 6 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2-BUTEN-1-OL, (E)- | 000504-61-0 | 637,922 | (E)-but-2-en-1-ol | C/C=C/CO | InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2+ | WCASXYBKJHWFMY-NSCUHMNNSA-N | C4H8O | 72.11 | 72.057515 | 0.4 | 20.2 | 30 | 0 | 1 | 1 | 1 | 5 | null | null | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
PROPANOIC ACID, 2-CHLORO-, ETHYL ESTER | 000535-13-7 | 10,807 | ethyl 2-chloropropanoate | CCOC(=O)C(C)Cl | InChI=1S/C5H9ClO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3 | JEAVBVKAYUCPAQ-UHFFFAOYSA-N | C5H9ClO2 | 136.58 | 136.029107 | 1.5 | 26.3 | 82 | 0 | 0 | 2 | 3 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
BUTANOIC ACID, 2-METHYLPROPYL ESTER | 000539-90-2 | 10,885 | 2-methylpropyl butanoate | CCCC(=O)OCC(C)C | InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3 | RGFNRWTWDWVHDD-UHFFFAOYSA-N | C8H16O2 | 144.21 | 144.11503 | 2.3 | 26.3 | 97 | 0 | 0 | 2 | 5 | 10 | null | 156.90 °C. @ 760.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
PENTANENITRILE, 4-METHYL- | 000542-54-1 | 10,956 | 4-methylpentanenitrile | CC(C)CCC#N | InChI=1S/C6H11N/c1-6(2)4-3-5-7/h6H,3-4H2,1-2H3 | DUJMVKJJUANUMQ-UHFFFAOYSA-N | C6H11N | 97.16 | 97.089149 | 1.5 | 23.8 | 75 | 0 | 0 | 1 | 2 | 7 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
3-HEXEN-1-OL | 000544-12-7 | 10,993 | hex-3-en-1-ol | CCC=CCCO | InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3 | UFLHIIWVXFIJGU-UHFFFAOYSA-N | C6H12O | 100.16 | 100.088815 | 1.3 | 20.2 | 48 | 0 | 1 | 1 | 3 | 7 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
PROPANOIC ACID, 2-HYDROXY-, METHYL ESTER | 000547-64-8 | 11,040 | methyl 2-hydroxypropanoate | CC(C(=O)OC)O | InChI=1S/C4H8O3/c1-3(5)4(6)7-2/h3,5H,1-2H3 | LPEKGGXMPWTOCB-UHFFFAOYSA-N | C4H8O3 | 104.1 | 104.047344 | -0.1 | 46.5 | 69 | 0 | 1 | 3 | 2 | 7 | 51 °C (124 °F) - closed cup | 144-145 °C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
BUTANOIC ACID, 3-METHYL-, METHYL ESTER | 000556-24-1 | 11,160 | methyl 3-methylbutanoate | CC(C)CC(=O)OC | InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3 | OQAGVSWESNCJJT-UHFFFAOYSA-N | C6H12O2 | 116.16 | 116.08373 | 1.8 | 26.3 | 76 | 0 | 0 | 2 | 3 | 8 | null | 114.00 to 115.00 °C. @ 760.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
METHANOL, BROMO-, ACETATE | 000590-97-6 | 68,536 | bromomethyl acetate | CC(=O)OCBr | InChI=1S/C3H5BrO2/c1-3(5)6-2-4/h2H2,1H3 | NHYXMAKLBXBVEO-UHFFFAOYSA-N | C3H5BrO2 | 152.97 | 151.94729 | 1 | 26.3 | 52 | 0 | 0 | 2 | 2 | 6 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1,2-DICHLOROBUTANE | 000616-21-7 | 12,017 | 1,2-dichlorobutane | CCC(CCl)Cl | InChI=1S/C4H8Cl2/c1-2-4(6)3-5/h4H,2-3H2,1H3 | PQBOTZNYFQWRHU-UHFFFAOYSA-N | C4H8Cl2 | 127.01 | 126.000306 | 2.4 | 0 | 28 | 0 | 0 | 0 | 2 | 6 | null | 124.1 °C | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
ETHANE, 2-CHLORO-1,1-DIETHOXY- | 000621-62-5 | 12,128 | 2-chloro-1,1-diethoxyethane | CCOC(CCl)OCC | InChI=1S/C6H13ClO2/c1-3-8-6(5-7)9-4-2/h6H,3-5H2,1-2H3 | OVXJWSYBABKZMD-UHFFFAOYSA-N | C6H13ClO2 | 152.62 | 152.060407 | 1.4 | 18.5 | 53 | 0 | 0 | 2 | 5 | 9 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
3-HEXANOL | 000623-37-0 | 12,178 | hexan-3-ol | CCCC(CC)O | InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3 | ZOCHHNOQQHDWHG-UHFFFAOYSA-N | C6H14O | 102.17 | 102.104465 | 1.7 | 20.2 | 35 | 0 | 1 | 1 | 3 | 7 | null | 133.00 to 135.00 °C. @ 760.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ETHANE, 1,2-DICHLORO-1-ETHOXY- | 000623-46-1 | 79,077 | 1,2-dichloro-1-ethoxyethane | CCOC(CCl)Cl | InChI=1S/C4H8Cl2O/c1-2-7-4(6)3-5/h4H,2-3H2,1H3 | NNBUKAPOVBEMNI-UHFFFAOYSA-N | C4H8Cl2O | 143.01 | 141.99522 | 1.8 | 9.2 | 40 | 0 | 0 | 1 | 3 | 7 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2-METHYL-1-BUTANOL ACETATE | 000624-41-9 | 12,209 | 2-methylbutyl acetate | CCC(C)COC(=O)C | InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3 | XHIUFYZDQBSEMF-UHFFFAOYSA-N | C7H14O2 | 130.18 | 130.09938 | 2.1 | 26.3 | 88 | 0 | 0 | 2 | 4 | 9 | null | 138.00 °C. @ 741.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TERT-AMYL ACETATE | 000625-16-1 | 12,238 | 2-methylbutan-2-yl acetate | CCC(C)(C)OC(=O)C | InChI=1S/C7H14O2/c1-5-7(3,4)9-6(2)8/h5H2,1-4H3 | JCCIFDCPHCKATH-UHFFFAOYSA-N | C7H14O2 | 130.18 | 130.09938 | 1.5 | 26.3 | 105 | 0 | 0 | 2 | 3 | 9 | 79 °F (est) (USCG, 1999) | 256.5 °F at 760 mmHg (USCG, 1999) | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
2-BUTANAMINE, N-(1-METHYLPROPYL)- | 000626-23-3 | 12,277 | N-butan-2-ylbutan-2-amine | CCC(C)NC(C)CC | InChI=1S/C8H19N/c1-5-7(3)9-8(4)6-2/h7-9H,5-6H2,1-4H3 | OBYVIBDTOCAXSN-UHFFFAOYSA-N | C8H19N | 129.24 | 129.15175 | 2.4 | 12 | 53 | 0 | 1 | 1 | 4 | 9 | null | null | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
4-HEPTANONE, 2-METHYL- | 000626-33-5 | 69,378 | 2-methylheptan-4-one | CCCC(=O)CC(C)C | InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3 | AKRJXOYALOGLHQ-UHFFFAOYSA-N | C8H16O | 128.21 | 128.120115 | 2 | 17.1 | 84 | 0 | 0 | 1 | 4 | 9 | null | 155 °C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
HEXANOIC ACID, PROPYL ESTER | 000626-77-7 | 12,293 | propyl hexanoate | CCCCCC(=O)OCCC | InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3 | HTUIWRWYYVBCFT-UHFFFAOYSA-N | C9H18O2 | 158.24 | 158.13068 | 2.9 | 26.3 | 99 | 0 | 0 | 2 | 7 | 11 | null | 184.00 to 187.00 °C. @ 760.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
2-BUTENOIC ACID, 3-METHYL-, ETHYL ESTER | 000638-10-8 | 12,516 | ethyl 3-methylbut-2-enoate | CCOC(=O)C=C(C)C | InChI=1S/C7H12O2/c1-4-9-7(8)5-6(2)3/h5H,4H2,1-3H3 | UTXVCHVLDOLVPC-UHFFFAOYSA-N | C7H12O2 | 128.17 | 128.08373 | 1.9 | 26.3 | 121 | 0 | 0 | 2 | 3 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
2-PROPENOIC ACID, 2-CHLORO-, ETHYL ESTER | 000687-46-7 | 12,708 | ethyl 2-chloroprop-2-enoate | CCOC(=O)C(=C)Cl | InChI=1S/C5H7ClO2/c1-3-8-5(7)4(2)6/h2-3H2,1H3 | CVUNPKSKGHPMSY-UHFFFAOYSA-N | C5H7ClO2 | 134.56 | 134.013457 | 2.4 | 26.3 | 109 | 0 | 0 | 2 | 3 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
BORIC ACID (H3BO3), TRIPROPYL ESTER | 000688-71-1 | 12,711 | tripropyl borate | B(OCCC)(OCCC)OCCC | InChI=1S/C9H21BO3/c1-4-7-11-10(12-8-5-2)13-9-6-3/h4-9H2,1-3H3 | LTEHWCSSIHAVOQ-UHFFFAOYSA-N | C9H21BO3 | 188.07 | 188.158375 | null | 27.7 | 81 | 0 | 0 | 3 | 9 | 13 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
PROPANOIC ACID, 2,2,3,3-TETRAFLUORO-3-METHOXY-, METHYL ESTER | 000755-73-7 | 69,787 | methyl 2,2,3,3-tetrafluoro-3-methoxypropanoate | COC(=O)C(C(OC)(F)F)(F)F | InChI=1S/C5H6F4O3/c1-11-3(10)4(6,7)5(8,9)12-2/h1-2H3 | NDNOUXQCMAHOSA-UHFFFAOYSA-N | C5H6F4O3 | 190.09 | 190.025307 | 1.4 | 35.5 | 180 | 0 | 0 | 7 | 4 | 12 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
3-PENTANONE, 2,2,4,4-TETRAMETHYL- | 000815-24-7 | 13,152 | 2,2,4,4-tetramethylpentan-3-one | CC(C)(C)C(=O)C(C)(C)C | InChI=1S/C9H18O/c1-8(2,3)7(10)9(4,5)6/h1-6H3 | UIQGEWJEWJMQSL-UHFFFAOYSA-N | C9H18O | 142.24 | 142.135765 | 3 | 17.1 | 116 | 0 | 0 | 1 | 2 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
PROPANOIC ACID, 2-METHYL-, 2-METHYL-2-PROPENYL ESTER | 000816-73-9 | 69,953 | 2-methylprop-2-enyl 2-methylpropanoate | CC(C)C(=O)OCC(=C)C | InChI=1S/C8H14O2/c1-6(2)5-10-8(9)7(3)4/h7H,1,5H2,2-4H3 | SMCDNXLLJDMHQF-UHFFFAOYSA-N | C8H14O2 | 142.2 | 142.09938 | 2.4 | 26.3 | 136 | 0 | 0 | 2 | 4 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ACETIC ACID, ETHOXY-, ETHYL ESTER | 000817-95-8 | 69,955 | ethyl 2-ethoxyacetate | CCOCC(=O)OCC | InChI=1S/C6H12O3/c1-3-8-5-6(7)9-4-2/h3-5H2,1-2H3 | CKSRFHWWBKRUKA-UHFFFAOYSA-N | C6H12O3 | 132.16 | 132.078644 | 0.7 | 35.5 | 80 | 0 | 0 | 3 | 5 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
SILANE, OCTYL- | 000871-92-1 | 70,101 | octylsilane | CCCCCCCC[SiH3] | InChI=1S/C8H20Si/c1-2-3-4-5-6-7-8-9/h2-8H2,1,9H3 | FPLYNRPOIZEADP-UHFFFAOYSA-N | C8H20Si | 144.33 | 144.133427 | null | 0 | 43 | 0 | 0 | 0 | 6 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1-PENTEN-3-OL, 3-METHYL- | 000918-85-4 | 13,519 | 3-methylpent-1-en-3-ol | CCC(C)(C=C)O | InChI=1S/C6H12O/c1-4-6(3,7)5-2/h4,7H,1,5H2,2-3H3 | HFYAEUXHCMTPOL-UHFFFAOYSA-N | C6H12O | 100.16 | 100.088815 | 1.3 | 20.2 | 68 | 0 | 1 | 1 | 2 | 7 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
SILANAMINE, N,1,1,1-TETRAMETHYL-N-(TRIMETHYLSILYL)- | 000920-68-3 | 70,199 | N,N-bis(trimethylsilyl)methanamine | CN([Si](C)(C)C)[Si](C)(C)C | InChI=1S/C7H21NSi2/c1-8(9(2,3)4)10(5,6)7/h1-7H3 | ZSMNRKGGHXLZEC-UHFFFAOYSA-N | C7H21NSi2 | 175.42 | 175.121253 | null | 3.2 | 95 | 0 | 0 | 1 | 2 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2-BUTENOIC ACID, 3-METHYL-, METHYL ESTER | 000924-50-5 | 13,546 | methyl 3-methylbut-2-enoate | CC(=CC(=O)OC)C | InChI=1S/C6H10O2/c1-5(2)4-6(7)8-3/h4H,1-3H3 | FZIBCCGGICGWBP-UHFFFAOYSA-N | C6H10O2 | 114.14 | 114.06808 | 1.6 | 26.3 | 110 | 0 | 0 | 2 | 2 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
HEPTANE, 4-BROMO- | 000998-93-6 | 70,460 | 4-bromoheptane | CCCC(CCC)Br | InChI=1S/C7H15Br/c1-3-5-7(8)6-4-2/h7H,3-6H2,1-2H3 | BNUTXEKPXPZAIT-UHFFFAOYSA-N | C7H15Br | 179.1 | 178.03571 | 3.6 | 0 | 37 | 0 | 0 | 0 | 4 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
PROPANE, 1,1,1,3-TETRACHLORO- | 001070-78-6 | 14,056 | 1,1,1,3-tetrachloropropane | C(CCl)C(Cl)(Cl)Cl | InChI=1S/C3H4Cl4/c4-2-1-3(5,6)7/h1-2H2 | UTACNSITJSJFHA-UHFFFAOYSA-N | C3H4Cl4 | 181.9 | 181.903761 | 3 | 0 | 45 | 0 | 0 | 0 | 1 | 7 | null | null | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
3-HEPTEN-2-ONE | 001119-44-4 | 5,364,578 | (E)-hept-3-en-2-one | CCC/C=C/C(=O)C | InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+ | JHHZQADGLDKIPM-AATRIKPKSA-N | C7H12O | 112.17 | 112.088815 | 1.7 | 17.1 | 92 | 0 | 0 | 1 | 3 | 8 | null | 63.00 °C. @ 13.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
BUTANE, 1,3-DICHLORO- | 001190-22-3 | 14,480 | 1,3-dichlorobutane | CC(CCCl)Cl | InChI=1S/C4H8Cl2/c1-4(6)2-3-5/h4H,2-3H2,1H3 | QBGVARBIQGHVKR-UHFFFAOYSA-N | C4H8Cl2 | 127.01 | 126.000306 | 2.2 | 0 | 28 | 0 | 0 | 0 | 2 | 6 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
2-BUTEN-1-OL, 3-METHYL-, ACETATE | 001191-16-8 | 14,489 | 3-methylbut-2-enyl acetate | CC(=CCOC(=O)C)C | InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3 | XXIKYCPRDXIMQM-UHFFFAOYSA-N | C7H12O2 | 128.17 | 128.08373 | 1.8 | 26.3 | 121 | 0 | 0 | 2 | 3 | 9 | null | 151.00 to 152.00 °C. @ 752.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
3-PENTEN-2-OL | 001569-50-2 | 15,289 | pent-3-en-2-ol | CC=CC(C)O | InChI=1S/C5H10O/c1-3-4-5(2)6/h3-6H,1-2H3 | GJYMQFMQRRNLCY-UHFFFAOYSA-N | C5H10O | 86.13 | 86.073165 | 0.8 | 20.2 | 47 | 0 | 1 | 1 | 1 | 6 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
3-PENTENOIC ACID, 2-METHYL-, ETHYL ESTER | 001617-23-8 | 5,463,855 | ethyl (E)-2-methylpent-3-enoate | CCOC(=O)C(C)/C=C/C | InChI=1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h4,6-7H,5H2,1-3H3/b6-4+ | HOWBPXBYCPKWBL-GQCTYLIASA-N | C8H14O2 | 142.2 | 142.09938 | 2 | 26.3 | 127 | 0 | 0 | 2 | 4 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
3-OCTEN-2-ONE | 001669-44-9 | 5,363,229 | (E)-oct-3-en-2-one | CCCC/C=C/C(=O)C | InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+ | ZCFOBLITZWHNNC-VOTSOKGWSA-N | C8H14O | 126.2 | 126.104465 | 2.3 | 17.1 | 103 | 0 | 0 | 1 | 4 | 9 | null | 100.00 °C. @ 18.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
BORIC ACID (H3BO3), TRI-2-PROPENYL ESTER | 001693-71-6 | 62,415 | tris(prop-2-enyl) borate | B(OCC=C)(OCC=C)OCC=C | InChI=1S/C9H15BO3/c1-4-7-11-10(12-8-5-2)13-9-6-3/h4-6H,1-3,7-9H2 | RQNVJDSEWRGEQR-UHFFFAOYSA-N | C9H15BO3 | 182.03 | 182.111425 | null | 27.7 | 130 | 0 | 0 | 3 | 9 | 13 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
3-HEXEN-1-OL, ACETATE | 001708-82-3 | 15,574 | hex-3-enyl acetate | CCC=CCCOC(=O)C | InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3 | NPFVOOAXDOBMCE-UHFFFAOYSA-N | C8H14O2 | 142.2 | 142.09938 | 1.9 | 26.3 | 116 | 0 | 0 | 2 | 5 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
PROPANE, 1,1-DIETHOXY-2-METHYL- | 001741-41-9 | 519,415 | 1,1-diethoxy-2-methylpropane | CCOC(C(C)C)OCC | InChI=1S/C8H18O2/c1-5-9-8(7(3)4)10-6-2/h7-8H,5-6H2,1-4H3 | KZDFOVZPOBSHDH-UHFFFAOYSA-N | C8H18O2 | 146.23 | 146.13068 | 2.2 | 18.5 | 65 | 0 | 0 | 2 | 5 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
2-PENTEN-1-OL, 2-METHYL-, ACETATE | 001838-88-6 | 6,365,449 | [(E)-2-methylpent-2-enyl] acetate | CC/C=C(\C)/COC(=O)C | InChI=1S/C8H14O2/c1-4-5-7(2)6-10-8(3)9/h5H,4,6H2,1-3H3/b7-5+ | SLNZJIRRMLAZEY-FNORWQNLSA-N | C8H14O2 | 142.2 | 142.09938 | 2 | 26.3 | 136 | 0 | 0 | 2 | 4 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
2-PROPYN-1-OL, PROPANOATE | 001932-92-9 | 74,735 | prop-2-ynyl propanoate | CCC(=O)OCC#C | InChI=1S/C6H8O2/c1-3-5-8-6(7)4-2/h1H,4-5H2,2H3 | BGRYSGVIVVUJHH-UHFFFAOYSA-N | C6H8O2 | 112.13 | 112.05243 | 0.7 | 26.3 | 118 | 0 | 0 | 2 | 3 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
HEPTANE, 3-BROMO- | 001974-05-6 | 16,091 | 3-bromoheptane | CCCCC(CC)Br | InChI=1S/C7H15Br/c1-3-5-6-7(8)4-2/h7H,3-6H2,1-2H3 | MLHXKYLLJRLHGH-UHFFFAOYSA-N | C7H15Br | 179.1 | 178.03571 | 3.7 | 0 | 43 | 0 | 0 | 0 | 4 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
PROPANOIC ACID, 2-METHYL-, 3-METHYLBUTYL ESTER | 002050-01-3 | 519,786 | 3-methylbutyl 2-methylpropanoate | CC(C)CCOC(=O)C(C)C | InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3 | VFTGLSWXJMRZNB-UHFFFAOYSA-N | C9H18O2 | 158.24 | 158.13068 | 2.8 | 26.3 | 117 | 0 | 0 | 2 | 5 | 11 | null | 168.00 to 171.00 °C. @ 760.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
DISULFIDE, METHYL PROPYL | 002179-60-4 | 16,592 | 1-(methyldisulfanyl)propane | CCCSSC | InChI=1S/C4H10S2/c1-3-4-6-5-2/h3-4H2,1-2H3 | PUCHCUYBORIUSM-UHFFFAOYSA-N | C4H10S2 | 122.3 | 122.022393 | 1.8 | 50.6 | 21 | 0 | 0 | 2 | 3 | 6 | null | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
SILANE, (3-CHLOROPROPYL)TRIMETHYL- | 002344-83-4 | 75,362 | 3-chloropropyl(trimethyl)silane | C[Si](C)(C)CCCCl | InChI=1S/C6H15ClSi/c1-8(2,3)6-4-5-7/h4-6H2,1-3H3 | QXDDDCNYAAJLBT-UHFFFAOYSA-N | C6H15ClSi | 150.72 | 150.063155 | null | 0 | 56 | 0 | 0 | 0 | 3 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2-HEXENOIC ACID, METHYL ESTER | 002396-77-2 | 61,310 | methyl hex-2-enoate | CCCC=CC(=O)OC | InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h5-6H,3-4H2,1-2H3 | GFUGBRNILVVWIE-UHFFFAOYSA-N | C7H12O2 | 128.17 | 128.08373 | 1.9 | 26.3 | 105 | 0 | 0 | 2 | 4 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
3-HEXENOIC ACID, METHYL ESTER | 002396-78-3 | 61,311 | methyl hex-3-enoate | CCC=CCC(=O)OC | InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h4-5H,3,6H2,1-2H3 | XEAIHUDTEINXFG-UHFFFAOYSA-N | C7H12O2 | 128.17 | 128.08373 | 1.5 | 26.3 | 105 | 0 | 0 | 2 | 4 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
3-HEXENOIC ACID, ETHYL ESTER | 002396-83-0 | 5,362,622 | ethyl (E)-hex-3-enoate | CC/C=C/CC(=O)OCC | InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3/b6-5+ | VTSFIPHRNAESED-AATRIKPKSA-N | C8H14O2 | 142.2 | 142.09938 | 1.9 | 26.3 | 116 | 0 | 0 | 2 | 5 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
PENTANOIC ACID, 4-METHYL-, METHYL ESTER | 002412-80-8 | 17,008 | methyl 4-methylpentanoate | CC(C)CCC(=O)OC | InChI=1S/C7H14O2/c1-6(2)4-5-7(8)9-3/h6H,4-5H2,1-3H3 | KBCOVKHULBZKNY-UHFFFAOYSA-N | C7H14O2 | 130.18 | 130.09938 | 2.1 | 26.3 | 86 | 0 | 0 | 2 | 4 | 9 | null | 139.00 to 140.00 °C. @ 760.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
BUTANETHIOIC ACID, S-METHYL ESTER | 002432-51-1 | 62,444 | S-methyl butanethioate | CCCC(=O)SC | InChI=1S/C5H10OS/c1-3-4-5(6)7-2/h3-4H2,1-2H3 | GRLJIIJNZJVMGP-UHFFFAOYSA-N | C5H10OS | 118.2 | 118.045236 | 1.5 | 42.4 | 61 | 0 | 0 | 2 | 3 | 7 | null | 142.00 to 143.00 °C. @ 757.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
BUTANOIC ACID, 2-METHYL-, 2-METHYLPROPYL ESTER | 002445-67-2 | 102,820 | 2-methylpropyl 2-methylbutanoate | CCC(C)C(=O)OCC(C)C | InChI=1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3 | NWZQCEQAPBRMFX-UHFFFAOYSA-N | C9H18O2 | 158.24 | 158.13068 | 2.8 | 26.3 | 119 | 0 | 0 | 2 | 5 | 11 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
4-HEXEN-3-ONE | 002497-21-4 | 5,365,811 | (E)-hex-4-en-3-one | CCC(=O)/C=C/C | InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3/b5-3+ | FEWIGMWODIRUJM-HWKANZROSA-N | C6H10O | 98.14 | 98.073165 | 1.2 | 17.1 | 82 | 0 | 0 | 1 | 2 | 7 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
2,6-OCTADIENE, 1-METHOXY-3,7-DIMETHYL-, (E)- | 002565-82-4 | 5,365,849 | (2E)-1-methoxy-3,7-dimethylocta-2,6-diene | CC(=CCC/C(=C/COC)/C)C | InChI=1S/C11H20O/c1-10(2)6-5-7-11(3)8-9-12-4/h6,8H,5,7,9H2,1-4H3/b11-8+ | AVJMJMPVWWWELJ-DHZHZOJOSA-N | C11H20O | 168.28 | 168.151415 | 3.4 | 9.2 | 162 | 0 | 0 | 1 | 5 | 12 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
1-PROPANOL, 3-(TRIMETHYLSILYL)- | 002917-47-7 | 76,213 | 3-trimethylsilylpropan-1-ol | C[Si](C)(C)CCCO | InChI=1S/C6H16OSi/c1-8(2,3)6-4-5-7/h7H,4-6H2,1-3H3 | YNUUCDHAZGAVEZ-UHFFFAOYSA-N | C6H16OSi | 132.28 | 132.097042 | null | 20.2 | 56 | 0 | 1 | 1 | 3 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2,4-HEPTANEDIONE, 6-METHYL- | 003002-23-1 | 76,354 | 6-methylheptane-2,4-dione | CC(C)CC(=O)CC(=O)C | InChI=1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3 | IGMOYJSFRIASIE-UHFFFAOYSA-N | C8H14O2 | 142.2 | 142.09938 | 1.1 | 34.1 | 136 | 0 | 0 | 2 | 4 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
OCTANOIC ACID, IRON(3+) SALT | 003130-28-7 | 160,672 | iron(3+);tris(octanoate) | CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Fe+3] | InChI=1S/3C8H16O2.Fe/c3*1-2-3-4-5-6-7-8(9)10;/h3*2-7H2,1H3,(H,9,10);/q;;;+3/p-3 | ORTRPLABQKAPKJ-UHFFFAOYSA-K | C24H45FeO6 | 485.5 | 485.25655 | null | 120 | 83 | 0 | 0 | 6 | 15 | 31 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 |
BUTANOIC ACID, 4-CHLORO-, METHYL ESTER | 003153-37-5 | 76,612 | methyl 4-chlorobutanoate | COC(=O)CCCCl | InChI=1S/C5H9ClO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3 | ZZUYIRISBMWFMV-UHFFFAOYSA-N | C5H9ClO2 | 136.58 | 136.029107 | 1.3 | 26.3 | 72 | 0 | 0 | 2 | 4 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
METHANOL, (TRIMETHYLSILYL)- | 003219-63-4 | 76,692 | trimethylsilylmethanol | C[Si](C)(C)CO | InChI=1S/C4H12OSi/c1-6(2,3)4-5/h5H,4H2,1-3H3 | ZQKNBDOVPOZPLY-UHFFFAOYSA-N | C4H12OSi | 104.22 | 104.065742 | null | 20.2 | 37 | 0 | 1 | 1 | 1 | 6 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
HEXANE, 2-BROMO- | 003377-86-4 | 18,805 | 2-bromohexane | CCCCC(C)Br | InChI=1S/C6H13Br/c1-3-4-5-6(2)7/h6H,3-5H2,1-2H3 | NEBYCXAKZCQWAW-UHFFFAOYSA-N | C6H13Br | 165.07 | 164.02006 | 3.2 | 0 | 35 | 0 | 0 | 0 | 3 | 7 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
HEXANE, 3-BROMO- | 003377-87-5 | 18,806 | 3-bromohexane | CCCC(CC)Br | InChI=1S/C6H13Br/c1-3-5-6(7)4-2/h6H,3-5H2,1-2H3 | IOZOJWNUKLCDML-UHFFFAOYSA-N | C6H13Br | 165.07 | 164.02006 | 3.2 | 0 | 35 | 0 | 0 | 0 | 3 | 7 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
PENTANE, 1,1-DIETHOXY- | 003658-79-5 | 77,223 | 1,1-diethoxypentane | CCCCC(OCC)OCC | InChI=1S/C9H20O2/c1-4-7-8-9(10-5-2)11-6-3/h9H,4-8H2,1-3H3 | XCWKYQWOLSOBCC-UHFFFAOYSA-N | C9H20O2 | 160.25 | 160.14633 | 2.6 | 18.5 | 68 | 0 | 0 | 2 | 7 | 11 | null | 163.00 °C. @ 760.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
HEXANE, 1,1-DIETHOXY- | 003658-93-3 | 77,224 | 1,1-diethoxyhexane | CCCCCC(OCC)OCC | InChI=1S/C10H22O2/c1-4-7-8-9-10(11-5-2)12-6-3/h10H,4-9H2,1-3H3 | WNHOMUCDFNTSEV-UHFFFAOYSA-N | C10H22O2 | 174.28 | 174.16198 | 3.2 | 18.5 | 77 | 0 | 0 | 2 | 8 | 12 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
3-HEXEN-1-OL, ACETATE, (Z)- | 003681-71-8 | 5,363,388 | [(Z)-hex-3-enyl] acetate | CC/C=C\CCOC(=O)C | InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4- | NPFVOOAXDOBMCE-PLNGDYQASA-N | C8H14O2 | 142.2 | 142.09938 | 1.9 | 26.3 | 116 | 0 | 0 | 2 | 5 | 10 | null | 75.00 to 76.00 °C. @ 23.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
3-HEXEN-1-OL, ACETATE, (E)- | 003681-82-1 | 5,352,557 | [(E)-hex-3-enyl] acetate | CC/C=C/CCOC(=O)C | InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4+ | NPFVOOAXDOBMCE-SNAWJCMRSA-N | C8H14O2 | 142.2 | 142.09938 | 1.9 | 26.3 | 116 | 0 | 0 | 2 | 5 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
SILANETRIAMINE, HEPTAMETHYL- | 003768-57-8 | 77,383 | N-[bis(dimethylamino)-methylsilyl]-N-methylmethanamine | CN(C)[Si](C)(N(C)C)N(C)C | InChI=1S/C7H21N3Si/c1-8(2)11(7,9(3)4)10(5)6/h1-7H3 | AHKKZIUZTWZKDR-UHFFFAOYSA-N | C7H21N3Si | 175.35 | 175.150474 | null | 9.7 | 101 | 0 | 0 | 3 | 3 | 11 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
BUTANE, 1,1-DIETHOXY-3-METHYL- | 003842-03-3 | 19,695 | 1,1-diethoxy-3-methylbutane | CCOC(CC(C)C)OCC | InChI=1S/C9H20O2/c1-5-10-9(11-6-2)7-8(3)4/h8-9H,5-7H2,1-4H3 | DDGBOLJFAMEBOE-UHFFFAOYSA-N | C9H20O2 | 160.25 | 160.14633 | 2.5 | 18.5 | 75 | 0 | 0 | 2 | 6 | 11 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
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