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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,7-DIMETHYL-6-OCTEN-1-OL ACETATE | 000150-84-5 | 9,017 | 3,7-dimethyloct-6-enyl acetate | CC(CCC=C(C)C)CCOC(=O)C | InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3 | JOZKFWLRHCDGJA-UHFFFAOYSA-N | C12H22O2 | 198.3 | 198.16198 | 3.8 | 26.3 | 190 | 0 | 0 | 2 | 7 | 14 | null | 229.00 °C. @ 760.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
PHOSPHOROUS ACID, TRIS(2-ETHYLHEXYL) ESTER | 000301-13-3 | 9,320 | tris(2-ethylhexyl) phosphite | CCCCC(CC)COP(OCC(CC)CCCC)OCC(CC)CCCC | InChI=1S/C24H51O3P/c1-7-13-16-22(10-4)19-25-28(26-20-23(11-5)17-14-8-2)27-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 | ILLOBGFGKYTZRO-UHFFFAOYSA-N | C24H51O3P | 418.6 | 418.357583 | 9.5 | 27.7 | 267 | 0 | 0 | 3 | 21 | 28 | 340 °F (NTP, 1992) | 325 to 327 °F at 0.3 mmHg (NTP, 1992) | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
1-OCTANOL, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-PENTADECAFLUORO- | 000307-30-2 | 67,543 | 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-ol | C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O | InChI=1S/C8H3F15O/c9-2(10,1-24)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h24H,1H2 | PJDOLCGOTSNFJM-UHFFFAOYSA-N | C8H3F15O | 400.08 | 399.994437 | 4.6 | 20.2 | 461 | 0 | 1 | 16 | 6 | 24 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
TETRADECANE, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14, | 000307-63-1 | 67,547 | 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14-nonacosafluoro-14-iodotetradecane | C(C(C(C(C(C(C(C(F)(F)I)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F | InChI=1S/C14F29I/c15-1(16,3(19,20)5(23,24)7(27,28)9(31,32)11(35,36)13(39,40)41)2(17,18)4(21,22)6(25,26)8(29,30)10(33,34)12(37,38)14(42,43)44 | MHIPPKXKESHCIO-UHFFFAOYSA-N | C14F29I | 846.01 | 845.85816 | 10.8 | 0 | 1,060 | 0 | 0 | 29 | 12 | 44 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
METHANE, TRIBROMOFLUORO- | 000353-54-8 | 67,707 | tribromo(fluoro)methane | C(F)(Br)(Br)Br | InChI=1S/CBr3F/c2-1(3,4)5 | IHZAEIHJPNTART-UHFFFAOYSA-N | CBr3F | 270.72 | 269.75137 | 3 | 0 | 28 | 0 | 0 | 1 | 0 | 5 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1,1,2,2-TETRACHLORO-1-FLUOROETHANE (HCFC-121) | 000354-14-3 | 61,105 | 1,1,2,2-tetrachloro-1-fluoroethane | C(C(F)(Cl)Cl)(Cl)Cl | InChI=1S/C2HCl4F/c3-1(4)2(5,6)7/h1H | LUBCGHUOCJOIJA-UHFFFAOYSA-N | C2HCl4F | 185.8 | 185.878689 | 3.2 | 0 | 60 | 0 | 0 | 1 | 1 | 7 | null | 116 °C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
BUTANE, 1,1,1,2,2,3,3-HEPTAFLUORO-4-IODO- | 000374-98-1 | 67,806 | 1,1,1,2,2,3,3-heptafluoro-4-iodobutane | C(C(C(C(F)(F)F)(F)F)(F)F)I | InChI=1S/C4H2F7I/c5-2(6,1-12)3(7,8)4(9,10)11/h1H2 | AFHPVXVEXINDFS-UHFFFAOYSA-N | C4H2F7I | 309.95 | 309.90894 | 3.8 | 0 | 159 | 0 | 0 | 7 | 2 | 12 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
HEPTANE, 1-BROMO-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-PENTADECAFLUORO- | 000375-88-2 | 67,819 | 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane | C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)Br)(F)F)(F)F)(F)F | InChI=1S/C7BrF15/c8-6(19,20)4(15,16)2(11,12)1(9,10)3(13,14)5(17,18)7(21,22)23 | VPQQZKWYZYVTMU-UHFFFAOYSA-N | C7BrF15 | 448.95 | 447.89439 | 6.2 | 0 | 445 | 0 | 0 | 15 | 5 | 23 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
PENTADECAFLUOROOCTANOIC ACID METHYL ESTER | 000376-27-2 | 67,824 | methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate | COC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F | InChI=1S/C9H3F15O2/c1-26-2(25)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1H3 | XOCNYZFAMHDXJK-UHFFFAOYSA-N | C9H3F15O2 | 428.09 | 427.989352 | 5.3 | 26.3 | 546 | 0 | 0 | 17 | 7 | 26 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
BUTANEDIOIC ACID, TETRAFLUORO-, DIETHYL ESTER | 000377-71-9 | 67,834 | diethyl 2,2,3,3-tetrafluorobutanedioate | CCOC(=O)C(C(C(=O)OCC)(F)F)(F)F | InChI=1S/C8H10F4O4/c1-3-15-5(13)7(9,10)8(11,12)6(14)16-4-2/h3-4H2,1-2H3 | BLZSSBPZHBFNBN-UHFFFAOYSA-N | C8H10F4O4 | 246.16 | 246.051521 | 2.1 | 52.6 | 249 | 0 | 0 | 8 | 7 | 16 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
PROPANOIC ACID, PENTAFLUORO-, SODIUM SALT | 000378-77-8 | 2,733,305 | sodium 2,2,3,3,3-pentafluoropropanoate | C(=O)(C(C(F)(F)F)(F)F)[O-].[Na+] | InChI=1S/C3HF5O2.Na/c4-2(5,1(9)10)3(6,7)8;/h(H,9,10);/q;+1/p-1 | SCWLIHXXYXFUFV-UHFFFAOYSA-M | C3F5NaO2 | 186.01 | 185.971614 | null | 40.1 | 152 | 0 | 0 | 7 | 1 | 11 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
PENTANOIC ACID, 2-HYDROXY-4-METHYL- | 000498-36-2 | 92,779 | 2-hydroxy-4-methylpentanoic acid | CC(C)CC(C(=O)O)O | InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9) | LVRFTAZAXQPQHI-UHFFFAOYSA-N | C6H12O3 | 132.16 | 132.078644 | 0.9 | 57.5 | 98 | 0 | 2 | 3 | 3 | 9 | null | 249.00 °C. @ 760.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
PROPANEDIOIC ACID, DIETHYL- | 000510-20-3 | 68,185 | 2,2-diethylpropanedioic acid | CCC(CC)(C(=O)O)C(=O)O | InChI=1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11) | LTMRRSWNXVJMBA-UHFFFAOYSA-N | C7H12O4 | 160.17 | 160.073559 | 1.1 | 74.6 | 153 | 0 | 2 | 4 | 4 | 11 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Cerium-citrate- | 000512-24-3 | 22,559,880 | cerium(3+);2-hydroxypropane-1,2,3-tricarboxylate | C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ce+3] | InChI=1S/C6H8O7.Ce/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+3/p-3 | DLNAGPYXDXKSDK-UHFFFAOYSA-K | C6H5CeO7 | 329.22 | 328.90898 | null | 141 | 211 | 0 | 1 | 7 | 2 | 14 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
1,2-ETHANEDISULFONIC ACID, 1,2-DIHYDROXY-, DISODIUM SALT | 000517-21-5 | 2,723,958 | disodium;1,2-dihydroxyethane-1,2-disulfonate | C(C(O)S(=O)(=O)[O-])(O)S(=O)(=O)[O-].[Na+].[Na+] | InChI=1S/C2H6O8S2.2Na/c3-1(11(5,6)7)2(4)12(8,9)10;;/h1-4H,(H,5,6,7)(H,8,9,10);;/q;2*+1/p-2 | BXUKAXFDABMVND-UHFFFAOYSA-L | C2H4Na2O8S2 | 266.2 | 265.914298 | null | 172 | 262 | 0 | 2 | 8 | 1 | 14 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
SODIUM SESQUICARBONATE | 000533-96-0 | 10,791 | trisodium;hydrogen carbonate;carbonate | C(=O)(O)[O-].C(=O)([O-])[O-].[Na+].[Na+].[Na+] | InChI=1S/2CH2O3.3Na/c2*2-1(3)4;;;/h2*(H2,2,3,4);;;/q;;3*+1/p-3 | WCTAGTRAWPDFQO-UHFFFAOYSA-K | C2HNa3O6 | 189.99 | 189.946621 | null | 124 | 43 | 0 | 1 | 6 | 0 | 11 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
HEXANOIC ACID, PENTYL ESTER | 000540-07-8 | 10,886 | pentyl hexanoate | CCCCCC(=O)OCCCCC | InChI=1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3 | WRFZKAGPPQGDDQ-UHFFFAOYSA-N | C11H22O2 | 186.29 | 186.16198 | 3.8 | 26.3 | 121 | 0 | 0 | 2 | 9 | 13 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
1-BUTANETHIOL, 3-METHYL- | 000541-31-1 | 10,925 | 3-methylbutane-1-thiol | CC(C)CCS | InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 | GIJGXNFNUUFEGH-UHFFFAOYSA-N | C5H12S | 104.22 | 104.065972 | 2.2 | 1 | 25 | 0 | 1 | 1 | 2 | 6 | null | 119.00 to 120.00 °C. @ 760.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
BUTANAMIDE, 3-METHYL- | 000541-46-8 | 10,930 | 3-methylbutanamide | CC(C)CC(=O)N | InChI=1S/C5H11NO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7) | SANOUVWGPVYVAV-UHFFFAOYSA-N | C5H11NO | 101.15 | 101.084064 | 0.4 | 43.1 | 68 | 0 | 1 | 1 | 2 | 7 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
BUTANOIC ACID, 3-OXO-, 1-METHYLETHYL ESTER | 000542-08-5 | 68,329 | propan-2-yl 3-oxobutanoate | CC(C)OC(=O)CC(=O)C | InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3 | GVIIRWAJDFKJMJ-UHFFFAOYSA-N | C7H12O3 | 144.17 | 144.078644 | 0.8 | 43.4 | 138 | 0 | 0 | 3 | 4 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
7-OCTEN-2-OL, 2-METHYL-6-METHYLENE- | 000543-39-5 | 10,975 | 2-methyl-6-methylideneoct-7-en-2-ol | CC(C)(CCCC(=C)C=C)O | InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,11H,1-2,6-8H2,3-4H3 | DUNCVNHORHNONW-UHFFFAOYSA-N | C10H18O | 154.25 | 154.135765 | 3 | 20.2 | 145 | 0 | 1 | 1 | 5 | 11 | null | 99.00 to 100.00 °C. @ 10.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
9,12-OCTADECADIENOIC ACID (Z,Z)-, ETHYL ESTER | 000544-35-4 | 5,282,184 | ethyl (9Z,12Z)-octadeca-9,12-dienoate | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC | InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11- | FMMOOAYVCKXGMF-MURFETPASA-N | C20H36O2 | 308.5 | 308.27153 | 7.3 | 26.3 | 292 | 0 | 0 | 2 | 16 | 22 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
9-TETRADECENOIC ACID, (Z)- | 000544-64-9 | 5,281,119 | (Z)-tetradec-9-enoic acid | CCCC/C=C\CCCCCCCC(=O)O | InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5- | YWWVWXASSLXJHU-WAYWQWQTSA-N | C14H26O2 | 226.35 | 226.19328 | 5.1 | 37.3 | 185 | 0 | 1 | 2 | 11 | 16 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
FORMIC ACID, LITHIUM SALT | 000556-63-8 | 23,680,280 | lithium formate | [Li+].C(=O)[O-] | InChI=1S/CH2O2.Li/c2-1-3;/h1H,(H,2,3);/q;+1/p-1 | XKPJKVVZOOEMPK-UHFFFAOYSA-M | CHLiO2 | 52 | 52.013658 | null | 40.1 | 13 | 0 | 0 | 2 | 0 | 4 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2,6-NONADIENAL, (E,Z)- | 000557-48-2 | 643,731 | (2E,6Z)-nona-2,6-dienal | CC/C=C\CC/C=C/C=O | InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+ | HZYHMHHBBBSGHB-ODYTWBPASA-N | C9H14O | 138.21 | 138.104465 | 2.2 | 17.1 | 123 | 0 | 0 | 1 | 5 | 10 | null | 94.00 to 95.00 °C. @ 18.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 |
CARBONIC ACID, LANTHANUM(3+) SALT (3:2) | 000587-26-8 | 168,924 | bis(lanthanum(3+));tricarbonate | C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].[La+3].[La+3] | InChI=1S/3CH2O3.2La/c3*2-1(3)4;;/h3*(H2,2,3,4);;/q;;;2*+3/p-6 | NZPIUJUFIFZSPW-UHFFFAOYSA-H | C3La2O9 | 457.84 | 457.76696 | null | 190 | 18 | 0 | 0 | 9 | 0 | 14 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
ACETAMIDE, N-(AMINOCARBONYL)- | 000591-07-1 | 68,956 | N-carbamoylacetamide | CC(=O)NC(=O)N | InChI=1S/C3H6N2O2/c1-2(6)5-3(4)7/h1H3,(H3,4,5,6,7) | GKRZNOGGALENQJ-UHFFFAOYSA-N | C3H6N2O2 | 102.09 | 102.042927 | -0.7 | 72.2 | 99 | 0 | 2 | 2 | 0 | 7 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
PROPANE, 2,2-DIBROMO- | 000594-16-1 | 11,658 | 2,2-dibromopropane | CC(C)(Br)Br | InChI=1S/C3H6Br2/c1-3(2,4)5/h1-2H3 | ARITXYXYCOZKMU-UHFFFAOYSA-N | C3H6Br2 | 201.89 | 201.88158 | 2.5 | 0 | 27 | 0 | 0 | 0 | 0 | 5 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
PHOSPHORIC ACID, DIETHYL ESTER | 000598-02-7 | 654 | diethyl hydrogen phosphate | CCOP(=O)(O)OCC | InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6) | UCQFCFPECQILOL-UHFFFAOYSA-N | C4H11O4P | 154.1 | 154.039496 | -0.3 | 55.8 | 103 | 0 | 1 | 4 | 4 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
CARBAMODITHIOIC ACID, DIMETHYL-, COMPD. WITH N-METHYLMETHANAMINE (1:1) | 000598-64-1 | 221,511 | dimethylcarbamodithioic acid;N-methylmethanamine | CNC.CN(C)C(=S)S | InChI=1S/C3H7NS2.C2H7N/c1-4(2)3(5)6;1-3-2/h1-2H3,(H,5,6);3H,1-2H3 | UVOFGKIRTCCNKG-UHFFFAOYSA-N | C5H14N2S2 | 166.3 | 166.059841 | null | 48.4 | 62 | 0 | 2 | 3 | 0 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
GUANIDINE, N,N-DIMETHYL-, SULFATE (2:1) | 000598-65-2 | 69,024 | bis(1,1-dimethylguanidine);sulfuric acid | CN(C)C(=N)N.CN(C)C(=N)N.OS(=O)(=O)O | InChI=1S/2C3H9N3.H2O4S/c2*1-6(2)3(4)5;1-5(2,3)4/h2*1-2H3,(H3,4,5);(H2,1,2,3,4) | QSCHFHVDZCPIKX-UHFFFAOYSA-N | C6H20N6O4S | 272.33 | 272.126674 | null | 189 | 138 | 0 | 6 | 6 | 2 | 17 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
BUTANOIC ACID, 2-ETHYL-3-OXO-, ETHYL ESTER | 000607-97-6 | 79,065 | ethyl 2-ethyl-3-oxobutanoate | CCC(C(=O)C)C(=O)OCC | InChI=1S/C8H14O3/c1-4-7(6(3)9)8(10)11-5-2/h7H,4-5H2,1-3H3 | OKANYBNORCUPKZ-UHFFFAOYSA-N | C8H14O3 | 158.19 | 158.094294 | 1.3 | 43.4 | 151 | 0 | 0 | 3 | 5 | 11 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
DL-ALANINE, ETHYL ESTER, HYDROCHLORIDE | 000617-27-6 | 102,560 | ethyl 2-aminopropanoate;hydrochloride | CCOC(=O)C(C)N.Cl | InChI=1S/C5H11NO2.ClH/c1-3-8-5(7)4(2)6;/h4H,3,6H2,1-2H3;1H | JCXLZWMDXJFOOI-UHFFFAOYSA-N | C5H12ClNO2 | 153.61 | 153.055656 | null | 52.3 | 82 | 0 | 2 | 3 | 3 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
DECANOIC ACID, 2-OCTYL- | 000619-39-6 | 69,271 | 2-octyldecanoic acid | CCCCCCCCC(CCCCCCCC)C(=O)O | InChI=1S/C18H36O2/c1-3-5-7-9-11-13-15-17(18(19)20)16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,19,20) | OYYXZGFIZTYYRB-UHFFFAOYSA-N | C18H36O2 | 284.5 | 284.27153 | 7.5 | 37.3 | 197 | 0 | 1 | 2 | 15 | 20 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
ACETIC ACID, HYDROXY-, ETHYL ESTER | 000623-50-7 | 12,184 | ethyl 2-hydroxyacetate | CCOC(=O)CO | InChI=1S/C4H8O3/c1-2-7-4(6)3-5/h5H,2-3H2,1H3 | ZANNOFHADGWOLI-UHFFFAOYSA-N | C4H8O3 | 104.1 | 104.047344 | -0.2 | 46.5 | 60 | 0 | 1 | 3 | 3 | 7 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
PROPANOIC ACID, 3-CHLORO-, ETHYL ESTER | 000623-71-2 | 69,341 | ethyl 3-chloropropanoate | CCOC(=O)CCCl | InChI=1S/C5H9ClO2/c1-2-8-5(7)3-4-6/h2-4H2,1H3 | ZCLGVXACCAZJOX-UHFFFAOYSA-N | C5H9ClO2 | 136.58 | 136.029107 | 1 | 26.3 | 72 | 0 | 0 | 2 | 4 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1,2-ETHANEDIAMINE, DIHYDROBROMIDE | 000624-59-9 | 164,699 | ethane-1,2-diamine;dihydrobromide | C(CN)N.Br.Br | InChI=1S/C2H8N2.2BrH/c3-1-2-4;;/h1-4H2;2*1H | BCQZYUOYVLJOPE-UHFFFAOYSA-N | C2H10Br2N2 | 221.92 | 221.91902 | null | 52 | 6 | 0 | 4 | 2 | 1 | 6 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
HYDRAZINECARBOXALDEHYDE | 000624-84-0 | 12,229 | formohydrazide | C(=O)NN | InChI=1S/CH4N2O/c2-3-1-4/h1H,2H2,(H,3,4) | XZBIXDPGRMLSTC-UHFFFAOYSA-N | CH4N2O | 60.056 | 60.032363 | -2 | 55.1 | 20 | 0 | 2 | 2 | 0 | 4 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
PENTANE, 1,4-DIBROMO- | 000626-87-9 | 79,082 | 1,4-dibromopentane | CC(CCCBr)Br | InChI=1S/C5H10Br2/c1-5(7)3-2-4-6/h5H,2-4H2,1H3 | CNBFRBXEGGRSPL-UHFFFAOYSA-N | C5H10Br2 | 229.94 | 229.91288 | 2.9 | 0 | 37 | 0 | 0 | 0 | 3 | 7 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
ACETIC ACID, CHROMIUM(2+) SALT | 000628-52-4 | 120,304 | chromium(2+) diacetate | CC(=O)[O-].CC(=O)[O-].[Cr+2] | InChI=1S/2C2H4O2.Cr/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2 | LRCIYVMVWAMTKX-UHFFFAOYSA-L | C4H6CrO4 | 170.08 | 169.967113 | null | 80.3 | 25 | 0 | 0 | 4 | 0 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
OCTANAMIDE | 000629-01-6 | 69,414 | octanamide | CCCCCCCC(=O)N | InChI=1S/C8H17NO/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H2,9,10) | LTHCSWBWNVGEFE-UHFFFAOYSA-N | C8H17NO | 143.23 | 143.131014 | 2.4 | 43.1 | 91 | 0 | 1 | 1 | 6 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
DISULFIDE, DIBUTYL | 000629-45-8 | 12,386 | 1-(butyldisulfanyl)butane | CCCCSSCCCC | InChI=1S/C8H18S2/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3 | CUDSBWGCGSUXDB-UHFFFAOYSA-N | C8H18S2 | 178.4 | 178.084993 | 3.4 | 50.6 | 47 | 0 | 0 | 2 | 7 | 10 | null | 229.00 to 233.00 °C. @ 760.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
HEXADECANAL | 000629-80-1 | 984 | hexadecanal | CCCCCCCCCCCCCCCC=O | InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3 | NIOYUNMRJMEDGI-UHFFFAOYSA-N | C16H32O | 240.42 | 240.245316 | 7.1 | 17.1 | 142 | 0 | 0 | 1 | 14 | 17 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
OCTADECANE, 1-IODO- | 000629-93-6 | 12,402 | 1-iodooctadecane | CCCCCCCCCCCCCCCCCCI | InChI=1S/C18H37I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3 | ZNJOCVLVYVOUGB-UHFFFAOYSA-N | C18H37I | 380.4 | 380.194 | 10.7 | 0 | 145 | 0 | 0 | 0 | 16 | 19 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
TETRADECANAMIDE | 000638-58-4 | 69,492 | tetradecanamide | CCCCCCCCCCCCCC(=O)N | InChI=1S/C14H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H2,15,16) | QEALYLRSRQDCRA-UHFFFAOYSA-N | C14H29NO | 227.39 | 227.224915 | 4.6 | 43.1 | 157 | 0 | 1 | 1 | 12 | 16 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
PENTANE, 1,1,1,2,2,3,3,4,4,5,5-UNDECAFLUORO-5-IODO- | 000638-79-9 | 69,494 | 1,1,1,2,2,3,3,4,4,5,5-undecafluoro-5-iodopentane | C(C(C(F)(F)F)(F)F)(C(C(F)(F)I)(F)F)(F)F | InChI=1S/C5F11I/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17 | KCEJJSGJNCSQFI-UHFFFAOYSA-N | C5F11I | 395.94 | 395.88691 | 4.8 | 0 | 289 | 0 | 0 | 11 | 3 | 17 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
PENTANE, DODECAFLUORO- | 000678-26-2 | 12,675 | 1,1,1,2,2,3,3,4,4,5,5,5-dodecafluoropentane | C(C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F | InChI=1S/C5F12/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17 | NJCBUSHGCBERSK-UHFFFAOYSA-N | C5F12 | 288.03 | 287.980838 | 4.5 | 0 | 250 | 0 | 0 | 12 | 2 | 17 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
BUTANE, 1-(2-PROPENYLOXY)-2,2-BIS[(2-PROPENYLOXY)METHYL]- | 000682-08-6 | 69,628 | 1-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)butane | CCC(COCC=C)(COCC=C)COCC=C | InChI=1S/C15H26O3/c1-5-9-16-12-15(8-4,13-17-10-6-2)14-18-11-7-3/h5-7H,1-3,8-14H2,4H3 | JPTSCQGFFOSLQE-UHFFFAOYSA-N | C15H26O3 | 254.36 | 254.188195 | 2.7 | 27.7 | 200 | 0 | 0 | 3 | 13 | 18 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1-BUTANOL, 2,2-BIS[(2-PROPENYLOXY)METHYL]- | 000682-09-7 | 61,196 | 2,2-bis(prop-2-enoxymethyl)butan-1-ol | CCC(CO)(COCC=C)COCC=C | InChI=1S/C12H22O3/c1-4-7-14-10-12(6-3,9-13)11-15-8-5-2/h4-5,13H,1-2,6-11H2,3H3 | BDKDHWOPFRTWPP-UHFFFAOYSA-N | C12H22O3 | 214.3 | 214.156895 | 1.5 | 38.7 | 164 | 0 | 1 | 3 | 10 | 15 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
ACETAMIDE, 2,2-DICHLORO- | 000683-72-7 | 12,694 | 2,2-dichloroacetamide | C(C(=O)N)(Cl)Cl | InChI=1S/C2H3Cl2NO/c3-1(4)2(5)6/h1H,(H2,5,6) | WCGGWVOVFQNRRS-UHFFFAOYSA-N | C2H3Cl2NO | 127.95 | 126.959169 | 0.2 | 43.1 | 62 | 0 | 1 | 1 | 1 | 6 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2,4-HEXADIENOIC ACID, METHYL ESTER, (E,E)- | 000689-89-4 | 5,323,650 | methyl (2E,4E)-hexa-2,4-dienoate | C/C=C/C=C/C(=O)OC | InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+ | KWKVAGQCDSHWFK-VNKDHWASSA-N | C7H10O2 | 126.15 | 126.06808 | 1.6 | 26.3 | 134 | 0 | 0 | 2 | 3 | 9 | null | 180.00 °C. @ 760.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
DECANEDIOIC ACID, MONOETHYL ESTER | 000693-55-0 | 69,660 | 10-ethoxy-10-oxodecanoic acid | CCOC(=O)CCCCCCCCC(=O)O | InChI=1S/C12H22O4/c1-2-16-12(15)10-8-6-4-3-5-7-9-11(13)14/h2-10H2,1H3,(H,13,14) | DLZCDMPHHUODDO-UHFFFAOYSA-N | C12H22O4 | 230.3 | 230.151809 | 2.8 | 63.6 | 201 | 0 | 1 | 4 | 11 | 16 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
BUTANEDIOIC ACID, METHYLOXO-, DIETHYL ESTER | 000759-65-9 | 97,750 | diethyl 2-methyl-3-oxobutanedioate | CCOC(=O)C(C)C(=O)C(=O)OCC | InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3 | OQOCQBJWOCRPQY-UHFFFAOYSA-N | C9H14O5 | 202.2 | 202.084124 | 1.3 | 69.7 | 233 | 0 | 0 | 5 | 7 | 14 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
BUTANEDIOIC ACID, 2,3-DIHYDROXY- [R-(R*,R*)]-, TIN(2+) SALT (1:1) | 000815-85-0 | 66,545,835 | (2R,3R)-2,3-dihydroxybutanedioate;tin(2+) | [C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])O.[Sn+2] | InChI=1S/C4H6O6.Sn/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2/t1-,2-;/m1./s1 | YXTDAZMTQFUZHK-ZVGUSBNCSA-L | C4H4O6Sn | 266.78 | 267.90299 | null | 121 | 123 | 0 | 2 | 6 | 1 | 11 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
PENTANEDIOIC ACID, DIETHYL ESTER | 000818-38-2 | 13,163 | diethyl pentanedioate | CCOC(=O)CCCC(=O)OCC | InChI=1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3 | OUWSNHWQZPEFEX-UHFFFAOYSA-N | C9H16O4 | 188.22 | 188.104859 | 1 | 52.6 | 147 | 0 | 0 | 4 | 8 | 13 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
HEPTANE, 1,7-DICHLORO- | 000821-76-1 | 69,965 | 1,7-dichloroheptane | C(CCCCl)CCCCl | InChI=1S/C7H14Cl2/c8-6-4-2-1-3-5-7-9/h1-7H2 | PSEMXLIZFGUOGC-UHFFFAOYSA-N | C7H14Cl2 | 169.09 | 168.047256 | 3.4 | 0 | 40 | 0 | 0 | 0 | 6 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
NONANE, 1,9-DICHLORO- | 000821-99-8 | 13,191 | 1,9-dichlorononane | C(CCCCCl)CCCCCl | InChI=1S/C9H18Cl2/c10-8-6-4-2-1-3-5-7-9-11/h1-9H2 | JMGRNJZUQCEJDB-UHFFFAOYSA-N | C9H18Cl2 | 197.14 | 196.078556 | 4.9 | 0 | 56 | 0 | 0 | 0 | 8 | 11 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
TRIDECANE, 1-CHLORO- | 000822-13-9 | 13,193 | 1-chlorotridecane | CCCCCCCCCCCCCCl | InChI=1S/C13H27Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-13H2,1H3 | ASZMYJSJEOGSBR-UHFFFAOYSA-N | C13H27Cl | 218.8 | 218.180129 | 7.4 | 0 | 91 | 0 | 0 | 0 | 11 | 14 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
ETHANAMINIUM, 2-(ACETYLOXY)-N,N,N-TRIMETHYL-, PERCHLORATE | 000927-86-6 | 93,565 | 2-acetyloxyethyl(trimethyl)azanium perchlorate | CC(=O)OCC[N+](C)(C)C.[O-]Cl(=O)(=O)=O | InChI=1S/C7H16NO2.ClHO4/c1-7(9)10-6-5-8(2,3)4;2-1(3,4)5/h5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1 | SHIQLFRCVFUYEK-UHFFFAOYSA-M | C7H16ClNO6 | 245.66 | 245.066615 | null | 101 | 211 | 0 | 0 | 6 | 4 | 15 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
DISILOXANE, HEXAETHYL- | 000994-49-0 | 70,442 | triethyl(triethylsilyloxy)silane | CC[Si](CC)(CC)O[Si](CC)(CC)CC | InChI=1S/C12H30OSi2/c1-7-14(8-2,9-3)13-15(10-4,11-5)12-6/h7-12H2,1-6H3 | WILBTFWIBAOWLN-UHFFFAOYSA-N | C12H30OSi2 | 246.54 | 246.183519 | null | 9.2 | 128 | 0 | 0 | 1 | 8 | 15 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
TETRASILOXANE, 1,1,3,3,5,5,7,7-OCTAMETHYL- | 001000-05-1 | 6,328,651 | null | C[Si](C)O[Si](C)(C)O[Si](C)(C)O[Si](C)C | InChI=1S/C8H24O3Si4/c1-12(2)9-14(5,6)11-15(7,8)10-13(3)4/h1-8H3 | ILBWBNOBGCYGSU-UHFFFAOYSA-N | C8H24O3Si4 | 280.61 | 280.080251 | null | 27.7 | 174 | 0 | 0 | 3 | 6 | 15 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
METHYLOLUREA | 001000-82-4 | 13,842 | hydroxymethylurea | C(NC(=O)N)O | InChI=1S/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6) | VGGLHLAESQEWCR-UHFFFAOYSA-N | C2H6N2O2 | 90.08 | 90.042927 | -1.7 | 75.4 | 53 | 0 | 3 | 2 | 1 | 6 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
3-HEXYN-1-OL | 001002-28-4 | 66,083 | hex-3-yn-1-ol | CCC#CCCO | InChI=1S/C6H10O/c1-2-3-4-5-6-7/h7H,2,5-6H2,1H3 | ODEHKVYXWLXRRR-UHFFFAOYSA-N | C6H10O | 98.14 | 98.073165 | 1.1 | 20.2 | 82 | 0 | 1 | 1 | 1 | 7 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
SILICIC ACID (H4SIO4), TETRA-2-PROPENYL ESTER | 001067-43-2 | 70,600 | tetrakis(prop-2-enyl) silicate | C=CCO[Si](OCC=C)(OCC=C)OCC=C | InChI=1S/C12H20O4Si/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-8H,1-4,9-12H2 | SQAIGLXMIMWFEQ-UHFFFAOYSA-N | C12H20O4Si | 256.37 | 256.113086 | null | 36.9 | 199 | 0 | 0 | 4 | 12 | 17 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2-PROPENOIC ACID, 2-CYANO-, ISOBUTYL ESTER | 001069-55-2 | 14,046 | 2-methylpropyl 2-cyanoprop-2-enoate | CC(C)COC(=O)C(=C)C#N | InChI=1S/C8H11NO2/c1-6(2)5-11-8(10)7(3)4-9/h6H,3,5H2,1-2H3 | QRWOVIRDHQJFDB-UHFFFAOYSA-N | C8H11NO2 | 153.18 | 153.078979 | 2.2 | 50.1 | 209 | 0 | 0 | 3 | 4 | 11 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
3,5,9-UNDECATRIEN-2-ONE, 3,6,10-TRIMETHYL- | 001117-41-5 | 6,436,890 | (3E,5E)-3,6,10-trimethylundeca-3,5,9-trien-2-one | CC(=CCC/C(=C/C=C(\C)/C(=O)C)/C)C | InChI=1S/C14H22O/c1-11(2)7-6-8-12(3)9-10-13(4)14(5)15/h7,9-10H,6,8H2,1-5H3/b12-9+,13-10+ | PRMAVUPVLGOONQ-JOWSBRCASA-N | C14H22O | 206.32 | 206.167065 | 4.3 | 17.1 | 299 | 0 | 0 | 1 | 5 | 15 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 |
BUTANOIC ACID, 3-METHYL-, 1-ETHENYL-1,5-DIMETHYL-4-HEXENYL ESTER | 001118-27-0 | 240,119 | 3,7-dimethylocta-1,6-dien-3-yl 3-methylbutanoate | CC(C)CC(=O)OC(C)(CCC=C(C)C)C=C | InChI=1S/C15H26O2/c1-7-15(6,10-8-9-12(2)3)17-14(16)11-13(4)5/h7,9,13H,1,8,10-11H2,2-6H3 | WCDGWAIZRYMVOW-UHFFFAOYSA-N | C15H26O2 | 238.37 | 238.19328 | 4.6 | 26.3 | 285 | 0 | 0 | 2 | 8 | 17 | null | 188.00 °C. @ 760.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
ACETIC ACID, EUROPIUM(3+) SALT | 001184-63-0 | 164,792 | europium(3+) triacetate | CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Eu+3] | InChI=1S/3C2H4O2.Eu/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3 | LNYNHRRKSYMFHF-UHFFFAOYSA-K | C6H9EuO6 | 329.1 | 329.96115 | null | 120 | 25 | 0 | 0 | 6 | 0 | 13 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2-PROPENOIC ACID, 2-METHYL-, 1,3-PROPANEDIYL ESTER | 001188-09-6 | 70,911 | 3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate | CC(=C)C(=O)OCCCOC(=O)C(=C)C | InChI=1S/C11H16O4/c1-8(2)10(12)14-6-5-7-15-11(13)9(3)4/h1,3,5-7H2,2,4H3 | HTWRFCRQSLVESJ-UHFFFAOYSA-N | C11H16O4 | 212.24 | 212.104859 | 2.3 | 52.6 | 250 | 0 | 0 | 4 | 8 | 15 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
L-LEUCINE, N-ACETYL- | 001188-21-2 | 70,912 | (2S)-2-acetamido-4-methylpentanoic acid | CC(C)C[C@@H](C(=O)O)NC(=O)C | InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 | WXNXCEHXYPACJF-ZETCQYMHSA-N | C8H15NO3 | 173.21 | 173.105193 | 0.5 | 66.4 | 177 | 0 | 2 | 3 | 4 | 12 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
GOLD SULFIDE (AU2S3) | 001303-61-3 | 6,451,223 | bis(gold(3+));trisulfide | [S-2].[S-2].[S-2].[Au+3].[Au+3] | InChI=1S/2Au.3S/q2*+3;3*-2 | WAUKTSZWNLNUDT-UHFFFAOYSA-N | Au2S3 | 490.1 | 489.84935 | null | 3 | 0 | 0 | 0 | 3 | 0 | 5 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
IRON HYDROXIDE (FE(OH)3) | 001309-33-7 | 73,964 | iron(3+) trihydroxide | [OH-].[OH-].[OH-].[Fe+3] | InChI=1S/Fe.3H2O/h;3*1H2/q+3;;;/p-3 | MSNWSDPPULHLDL-UHFFFAOYSA-K | FeH3O3 | 106.87 | 106.943154 | null | 3 | 0 | 0 | 3 | 3 | 0 | 4 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2-PROPENOIC ACID, ISODECYL ESTER | 001330-61-6 | 14,899 | 8-methylnonyl prop-2-enoate | CC(C)CCCCCCCOC(=O)C=C | InChI=1S/C13H24O2/c1-4-13(14)15-11-9-7-5-6-8-10-12(2)3/h4,12H,1,5-11H2,2-3H3 | LVGFPWDANALGOY-UHFFFAOYSA-N | C13H24O2 | 212.33 | 212.17763 | 5.3 | 26.3 | 173 | 0 | 0 | 2 | 10 | 15 | 240 °F (USCG, 1999) | 158 °C @ 50 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 |
PHOSPHONIC ACID, [1,2-ETHANEDIYLBIS[NITRILOBIS (METHYLENE)]] TETRAKIS- (EDTMPA | 001429-50-1 | 15,025 | [2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid | C(CN(CP(=O)(O)O)CP(=O)(O)O)N(CP(=O)(O)O)CP(=O)(O)O | InChI=1S/C6H20N2O12P4/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20) | NFDRPXJGHKJRLJ-UHFFFAOYSA-N | C6H20N2O12P4 | 436.12 | 435.996672 | -11.2 | 237 | 486 | 0 | 8 | 14 | 11 | 24 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
PHOSPHINECARBOXYLIC ACID, DIETHOXY-, ETHYL ESTER, OXIDE | 001474-78-8 | 65,081 | ethyl diethoxyphosphorylformate | CCOC(=O)P(=O)(OCC)OCC | InChI=1S/C7H15O5P/c1-4-10-7(8)13(9,11-5-2)12-6-3/h4-6H2,1-3H3 | NOJFJZZMRDSOLM-UHFFFAOYSA-N | C7H15O5P | 210.16 | 210.065711 | 0.8 | 61.8 | 193 | 0 | 0 | 5 | 7 | 13 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 |
2-[2-[(2-ETHYLHEXYL)OXY]ETHOXY]ETHANOL | 001559-36-0 | 94,210 | 2-[2-(2-ethylhexoxy)ethoxy]ethanol | CCCCC(CC)COCCOCCO | InChI=1S/C12H26O3/c1-3-5-6-12(4-2)11-15-10-9-14-8-7-13/h12-13H,3-11H2,1-2H3 | OADIZUFHUPTFAG-UHFFFAOYSA-N | C12H26O3 | 218.33 | 218.188195 | 2.4 | 38.7 | 117 | 0 | 1 | 3 | 11 | 15 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
DISULFIDE, DIHEXADECYL | 001561-75-7 | 73,798 | 1-(hexadecyldisulfanyl)hexadecane | CCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCC | InChI=1S/C32H66S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 | GUBWMRCVCQFLOJ-UHFFFAOYSA-N | C32H66S2 | 515 | 514.460595 | 16.4 | 50.6 | 299 | 0 | 0 | 2 | 31 | 34 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
ACETAMIDE, N,N-DIBUTYL- | 001563-90-2 | 73,811 | N,N-dibutylacetamide | CCCCN(CCCC)C(=O)C | InChI=1S/C10H21NO/c1-4-6-8-11(10(3)12)9-7-5-2/h4-9H2,1-3H3 | MEXKFCWMWJZDMF-UHFFFAOYSA-N | C10H21NO | 171.28 | 171.162314 | 2.2 | 20.3 | 115 | 0 | 0 | 1 | 6 | 12 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1-PROPANAMINIUM, 3-[[(HEPTADECAFLUOROOCTYL)SULFONYL]AMINO]-N,N,N-TRIMETHYL-, I | 001652-63-7 | 84,096 | 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)propyl-trimethylazanium iodide | C[N+](C)(C)CCCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.[I-] | InChI=1S/C14H16F17N2O2S.HI/c1-33(2,3)6-4-5-32-36(34,35)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29;/h32H,4-6H2,1-3H3;1H/q+1;/p-1 | MLIMEVJPZQAQQE-UHFFFAOYSA-M | C14H16F17IN2O2S | 726.23 | 725.97058 | null | 54.6 | 885 | 0 | 1 | 21 | 12 | 37 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2-UNDECANOL | 001653-30-1 | 15,448 | undecan-2-ol | CCCCCCCCCC(C)O | InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3 | XMUJIPOFTAHSOK-UHFFFAOYSA-N | C11H24O | 172.31 | 172.182715 | 4.5 | 20.2 | 81 | 0 | 1 | 1 | 8 | 12 | null | 232.00 to 233.00 °C. @ 760.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
3-HEPTEN-1-OL, (Z)- | 001708-81-2 | 5,364,517 | (Z)-hept-3-en-1-ol | CCC/C=C\CCO | InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h4-5,8H,2-3,6-7H2,1H3/b5-4- | SDZQUCJFTUULJX-PLNGDYQASA-N | C7H14O | 114.19 | 114.104465 | 1.9 | 20.2 | 57 | 0 | 1 | 1 | 4 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2,4,11,13-TETRAAZATETRADECANEDIIMIDAMIDE, N,N'-BIS(2-ETHYLHEXYL)-3,12-DIIMINO | 001715-30-6 | 102,678 | 1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;dihydrochloride | CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N)N.Cl.Cl | InChI=1S/C26H56N10.2ClH/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2;;/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36);2*1H | BRJJFBHTDVWTCJ-UHFFFAOYSA-N | C26H58Cl2N10 | 581.7 | 580.422297 | null | 178 | 601 | 0 | 8 | 4 | 23 | 38 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
PROPANOIC ACID, 2,3-DIBROMO-, METHYL ESTER | 001729-67-5 | 95,428 | methyl 2,3-dibromopropanoate | COC(=O)C(CBr)Br | InChI=1S/C4H6Br2O2/c1-8-4(7)3(6)2-5/h3H,2H2,1H3 | ROXQOUUAPQUMLN-UHFFFAOYSA-N | C4H6Br2O2 | 245.9 | 245.87141 | 1.7 | 26.3 | 84 | 0 | 0 | 2 | 3 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2-PROPENOIC ACID, 2-METHYL-, 2-HYDROXY-1,3-PROPANEDIYL ESTER | 001830-78-0 | 74,594 | [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate | CC(=C)C(=O)OCC(COC(=O)C(=C)C)O | InChI=1S/C11H16O5/c1-7(2)10(13)15-5-9(12)6-16-11(14)8(3)4/h9,12H,1,3,5-6H2,2,4H3 | OQHMGFSAURFQAF-UHFFFAOYSA-N | C11H16O5 | 228.24 | 228.099774 | 1.5 | 72.8 | 275 | 0 | 1 | 5 | 8 | 16 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
1-OCTADECANAMINE, HYDROCHLORIDE | 001838-08-0 | 519,552 | octadecan-1-amine;hydrochloride | CCCCCCCCCCCCCCCCCCN.Cl | InChI=1S/C18H39N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h2-19H2,1H3;1H | RNYJXPUAFDFIQJ-UHFFFAOYSA-N | C18H40ClN | 306 | 305.284928 | null | 26 | 145 | 0 | 2 | 1 | 16 | 20 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
UREA, N,N'-1,2-ETHANEDIYLBIS- | 001852-14-8 | 74,614 | 2-(carbamoylamino)ethylurea | C(CNC(=O)N)NC(=O)N | InChI=1S/C4H10N4O2/c5-3(9)7-1-2-8-4(6)10/h1-2H2,(H3,5,7,9)(H3,6,8,10) | ZUTJDJAXWKOOOI-UHFFFAOYSA-N | C4H10N4O2 | 146.15 | 146.080376 | -2.3 | 110 | 119 | 0 | 4 | 2 | 3 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Ethanesulfonic acid, methyl ester | 001912-28-3 | 15,952 | methyl ethanesulfonate | CCS(=O)(=O)OC | InChI=1S/C3H8O3S/c1-3-7(4,5)6-2/h3H2,1-2H3 | YLJRCXSSKLWCDE-UHFFFAOYSA-N | C3H8O3S | 124.16 | 124.019415 | 0 | 51.8 | 118 | 0 | 0 | 3 | 2 | 7 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Ethanesulfonic acid, ethyl ester | 001912-30-7 | 74,704 | ethyl ethanesulfonate | CCOS(=O)(=O)CC | InChI=1S/C4H10O3S/c1-3-7-8(5,6)4-2/h3-4H2,1-2H3 | PPCXFTKZPBHXIW-UHFFFAOYSA-N | C4H10O3S | 138.19 | 138.035065 | 0.4 | 51.8 | 130 | 0 | 0 | 3 | 3 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
DECANENITRILE | 001975-78-6 | 74,791 | decanenitrile | CCCCCCCCCC#N | InChI=1S/C10H19N/c1-2-3-4-5-6-7-8-9-10-11/h2-9H2,1H3 | HBZDPWBWBJMYRY-UHFFFAOYSA-N | C10H19N | 153.26 | 153.15175 | 3.7 | 23.8 | 109 | 0 | 0 | 1 | 7 | 11 | null | Boiling point equals 241°C | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
2-PROPENOIC ACID, 2-METHYL-, 2,2-DIMETHYL-1,3-PROPANEDIYL ESTER | 001985-51-9 | 16,135 | [2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate | CC(=C)C(=O)OCC(C)(C)COC(=O)C(=C)C | InChI=1S/C13H20O4/c1-9(2)11(14)16-7-13(5,6)8-17-12(15)10(3)4/h1,3,7-8H2,2,4-6H3 | ULQMPOIOSDXIGC-UHFFFAOYSA-N | C13H20O4 | 240.29 | 240.136159 | 3.1 | 52.6 | 307 | 0 | 0 | 4 | 8 | 17 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
NONANE, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-PENTADECAFLUORO-9-IODO- | 002043-52-9 | 74,884 | 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iodononane | C(CI)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F | InChI=1S/C9H4F15I/c10-3(11,1-2-25)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24/h1-2H2 | QVTHRDRXTVTNEK-UHFFFAOYSA-N | C9H4F15I | 524.01 | 523.91182 | 6.8 | 0 | 476 | 0 | 0 | 15 | 7 | 25 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
HEXANE, 1,1,1,2,2,3,3,4,4-NONAFLUORO-6-IODO- | 002043-55-2 | 74,887 | 1,1,1,2,2,3,3,4,4-nonafluoro-6-iodohexane | C(CI)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F | InChI=1S/C6H4F9I/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h1-2H2 | CXHFIVFPHDGZIS-UHFFFAOYSA-N | C6H4F9I | 373.99 | 373.9214 | 4.8 | 0 | 243 | 0 | 0 | 9 | 4 | 16 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
BUTANEDIOIC ACID, 2,3-DIACETYL-, DIETHYL ESTER | 002049-86-7 | 95,399 | diethyl 2,3-diacetylbutanedioate | CCOC(=O)C(C(C(=O)C)C(=O)OCC)C(=O)C | InChI=1S/C12H18O6/c1-5-17-11(15)9(7(3)13)10(8(4)14)12(16)18-6-2/h9-10H,5-6H2,1-4H3 | GJEDSIHWCPPJFN-UHFFFAOYSA-N | C12H18O6 | 258.27 | 258.110338 | 0.5 | 86.7 | 312 | 0 | 0 | 6 | 9 | 18 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
PENTANOIC ACID, 4-OXO-, BUTYL ESTER | 002052-15-5 | 16,331 | butyl 4-oxopentanoate | CCCCOC(=O)CCC(=O)C | InChI=1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3 | ISBWNEKJSSLXOD-UHFFFAOYSA-N | C9H16O3 | 172.22 | 172.109944 | 1 | 43.4 | 152 | 0 | 0 | 3 | 7 | 12 | null | 106.00 to 108.00 °C. @ 5.50 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
PHOSPHOROUS ACID, TRIOCTADECYL ESTER | 002082-80-6 | 248,442 | trioctadecyl phosphite | CCCCCCCCCCCCCCCCCCOP(OCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC | InChI=1S/C54H111O3P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58(56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3 | CNUJLMSKURPSHE-UHFFFAOYSA-N | C54H111O3P | 839.4 | 838.827084 | 26.6 | 27.7 | 599 | 0 | 0 | 3 | 54 | 58 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
DICHLOROACETIC ACID, SODIUM SALT | 002156-56-1 | 517,326 | sodium 2,2-dichloroacetate | C(C(=O)[O-])(Cl)Cl.[Na+] | InChI=1S/C2H2Cl2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1 | LUPNKHXLFSSUGS-UHFFFAOYSA-M | C2HCl2NaO2 | 150.92 | 149.925129 | null | 40.1 | 64 | 0 | 0 | 2 | 1 | 7 | null | null | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
DECANE, 1,10-DICHLORO- | 002162-98-3 | 75,101 | 1,10-dichlorodecane | C(CCCCCCl)CCCCCl | InChI=1S/C10H20Cl2/c11-9-7-5-3-1-2-4-6-8-10-12/h1-10H2 | RBBNTRDPSVZESY-UHFFFAOYSA-N | C10H20Cl2 | 211.17 | 210.094206 | 5 | 0 | 64 | 0 | 0 | 0 | 9 | 12 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
OCTANE, 1,8-DICHLORO- | 002162-99-4 | 75,102 | 1,8-dichlorooctane | C(CCCCCl)CCCCl | InChI=1S/C8H16Cl2/c9-7-5-3-1-2-4-6-8-10/h1-8H2 | WXYMNDFVLNUAIA-UHFFFAOYSA-N | C8H16Cl2 | 183.12 | 182.062906 | 3.9 | 0 | 47 | 0 | 0 | 0 | 7 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
SULFONIUM, TRIMETHYL-, IODIDE | 002181-42-2 | 75,127 | trimethylsulfanium iodide | C[S+](C)C.[I-] | InChI=1S/C3H9S.HI/c1-4(2)3;/h1-3H3;1H/q+1;/p-1 | VFJYIHQDILEQNR-UHFFFAOYSA-M | C3H9IS | 204.08 | 203.94697 | null | 1 | 8 | 0 | 0 | 1 | 0 | 5 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
L-ORNITHINE, N2-[(1,1-DIMETHYLETHOXY)CARBONYL]-N5-[IMINO(NITROAMINO)METHYL]- | 002188-18-3 | 75,141 | (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid | CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N[N+](=O)[O-])C(=O)O | InChI=1S/C11H21N5O6/c1-11(2,3)22-10(19)14-7(8(17)18)5-4-6-13-9(12)15-16(20)21/h7H,4-6H2,1-3H3,(H,14,19)(H,17,18)(H3,12,13,15)/t7-/m0/s1 | OZSSOVRIEPAIMP-ZETCQYMHSA-N | C11H21N5O6 | 319.31 | 319.149183 | 0.3 | 172 | 439 | 0 | 4 | 7 | 9 | 22 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
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