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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2-PROPENOIC ACID, TETRADECYL ESTER | 021643-42-5 | 88,984 | tetradecyl prop-2-enoate | CCCCCCCCCCCCCCOC(=O)C=C | InChI=1S/C17H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-17(18)4-2/h4H,2-3,5-16H2,1H3 | XZHNPVKXBNDGJD-UHFFFAOYSA-N | C17H32O2 | 268.4 | 268.24023 | 7.3 | 26.3 | 211 | 0 | 0 | 2 | 15 | 19 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 |
2,4-DODECADIENAL, (E,E)- | 021662-16-8 | 5,367,530 | (2E,4E)-dodeca-2,4-dienal | CCCCCCC/C=C/C=C/C=O | InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h8-12H,2-7H2,1H3/b9-8+,11-10+ | QKTZBZWNADPFOL-BNFZFUHLSA-N | C12H20O | 180.29 | 180.151415 | 4.3 | 17.1 | 157 | 0 | 0 | 1 | 8 | 13 | null | 130.00 °C. @ 6.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
UNDECANAL, 2-METHYLENE- | 022414-68-2 | 89,705 | 2-methylideneundecanal | CCCCCCCCCC(=C)C=O | InChI=1S/C12H22O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h11H,2-10H2,1H3 | PVDIIWUJHVIZTK-UHFFFAOYSA-N | C12H22O | 182.3 | 182.167065 | 4.9 | 17.1 | 138 | 0 | 0 | 1 | 9 | 13 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 |
DECANAL, 2-METHYLENE- | 022418-65-1 | 89,706 | 2-methylidenedecanal | CCCCCCCCC(=C)C=O | InChI=1S/C11H20O/c1-3-4-5-6-7-8-9-11(2)10-12/h10H,2-9H2,1H3 | JXBPQQPESPAUPO-UHFFFAOYSA-N | C11H20O | 168.28 | 168.151415 | 4.4 | 17.1 | 127 | 0 | 0 | 1 | 8 | 12 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 |
7-OCTENE-1,6-DIOL, 3,7-DIMETHYL- | 022460-95-3 | 90,790 | 3,7-dimethyloct-7-ene-1,6-diol | CC(CCC(C(=C)C)O)CCO | InChI=1S/C10H20O2/c1-8(2)10(12)5-4-9(3)6-7-11/h9-12H,1,4-7H2,2-3H3 | HWNJNAUJFVQJRV-UHFFFAOYSA-N | C10H20O2 | 172.26 | 172.14633 | 2 | 40.5 | 132 | 0 | 2 | 2 | 6 | 12 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 |
GUANIDINE, N,N-DIMETHYL-, MONOHYDROCHLORIDE | 022583-29-5 | 15,621,627 | 1,1-dimethylguanidine;hydrochloride | CN(C)C(=N)N.Cl | InChI=1S/C3H9N3.ClH/c1-6(2)3(4)5;/h1-2H3,(H3,4,5);1H | NQQVLNFSVPLPII-UHFFFAOYSA-N | C3H10ClN3 | 123.58 | 123.056325 | null | 53.1 | 57 | 0 | 3 | 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 |
1-OCTANOL, 8-CHLORO- | 023144-52-7 | 90,012 | 8-chlorooctan-1-ol | C(CCCCCl)CCCO | InChI=1S/C8H17ClO/c9-7-5-3-1-2-4-6-8-10/h10H,1-8H2 | YDFAJMDFCCJZSI-UHFFFAOYSA-N | C8H17ClO | 164.67 | 164.096793 | 2.6 | 20.2 | 57 | 0 | 1 | 1 | 7 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
NONANOIC ACID, POTASSIUM SALT | 023282-34-0 | 23,681,740 | potassium nonanoate | CCCCCCCCC(=O)[O-].[K+] | InChI=1S/C9H18O2.K/c1-2-3-4-5-6-7-8-9(10)11;/h2-8H2,1H3,(H,10,11);/q;+1/p-1 | WQEDQSDEIXNCCI-UHFFFAOYSA-M | C9H17KO2 | 196.33 | 196.086561 | null | 40.1 | 105 | 0 | 0 | 2 | 7 | 12 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
PHOSPHONIC ACID, [1,6-HEXANEDIYLBIS[NITRILOBIS(METHYLENE)]]TETRAKIS- | 023605-74-5 | 90,209 | [6-[bis(phosphonomethyl)amino]hexyl-(phosphonomethyl)amino]methylphosphonic acid | C(CCCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O | InChI=1S/C10H28N2O12P4/c13-25(14,15)7-11(8-26(16,17)18)5-3-1-2-4-6-12(9-27(19,20)21)10-28(22,23)24/h1-10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24) | KIDJHPQACZGFTI-UHFFFAOYSA-N | C10H28N2O12P4 | 492.23 | 492.059272 | -9.7 | 237 | 547 | 0 | 8 | 14 | 15 | 28 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
UNDECANOIC ACID, 2-METHYL- | 024323-25-9 | 91,168 | 2-methylundecanoic acid | CCCCCCCCCC(C)C(=O)O | InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11(2)12(13)14/h11H,3-10H2,1-2H3,(H,13,14) | PFFITEZSYJIHHR-UHFFFAOYSA-N | C12H24O2 | 200.32 | 200.17763 | 5 | 37.3 | 143 | 0 | 1 | 2 | 9 | 14 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
2-PROPENOIC ACID, 1,3-PROPANEDIYL ESTER | 024493-53-6 | 62,784 | 3-prop-2-enoyloxypropyl prop-2-enoate | C=CC(=O)OCCCOC(=O)C=C | InChI=1S/C9H12O4/c1-3-8(10)12-6-5-7-13-9(11)4-2/h3-4H,1-2,5-7H2 | GFLJTEHFZZNCTR-UHFFFAOYSA-N | C9H12O4 | 184.19 | 184.073559 | 1.5 | 52.6 | 186 | 0 | 0 | 4 | 8 | 13 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 |
HEXANE, 2,5-DIBROMO- | 024774-58-1 | 91,232 | 2,5-dibromohexane | CC(CCC(C)Br)Br | InChI=1S/C6H12Br2/c1-5(7)3-4-6(2)8/h5-6H,3-4H2,1-2H3 | MQYLGFBWOZXHHF-UHFFFAOYSA-N | C6H12Br2 | 243.97 | 243.92853 | 3.3 | 0 | 46 | 0 | 0 | 0 | 3 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
9-OCTADECENOIC ACID (Z)-, ANHYDRIDE | 024909-72-6 | 5,369,123 | [(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate | CCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)CCCCCCC/C=C\CCCCCCCC | InChI=1S/C36H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-34H2,1-2H3/b19-17-,20-18- | OCNZHGHKKQOQCZ-CLFAGFIQSA-N | C36H66O3 | 546.9 | 546.501196 | 14.9 | 43.4 | 528 | 0 | 0 | 3 | 32 | 39 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
PHOSPHOROUS ACID, TRIISOOCTYL ESTER | 025103-12-2 | 90,714 | tris(6-methylheptyl) phosphite | CC(C)CCCCCOP(OCCCCCC(C)C)OCCCCCC(C)C | InChI=1S/C24H51O3P/c1-22(2)16-10-7-13-19-25-28(26-20-14-8-11-17-23(3)4)27-21-15-9-12-18-24(5)6/h22-24H,7-21H2,1-6H3 | DECPGQLXYYCNEZ-UHFFFAOYSA-N | C24H51O3P | 418.6 | 418.357583 | 9.5 | 27.7 | 261 | 0 | 0 | 3 | 21 | 28 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
2,5-Hexanedione, 3,4-dimethyl- | 025234-79-1 | 32,851 | 3,4-dimethylhexane-2,5-dione | CC(C(C)C(=O)C)C(=O)C | InChI=1S/C8H14O2/c1-5(7(3)9)6(2)8(4)10/h5-6H,1-4H3 | GECZPGNLQXZLFU-UHFFFAOYSA-N | C8H14O2 | 142.2 | 142.09938 | 0.7 | 34.1 | 131 | 0 | 0 | 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 |
PHOSPHORIC ACID, DIBUTYL ESTER, POTASSIUM SALT | 025238-98-6 | 23,672,341 | potassium dibutyl phosphate | CCCCOP(=O)([O-])OCCCC.[K+] | InChI=1S/C8H19O4P.K/c1-3-5-7-11-13(9,10)12-8-6-4-2;/h3-8H2,1-2H3,(H,9,10);/q;+1/p-1 | DAIJJJOANAXVGC-UHFFFAOYSA-M | C8H18KO4P | 248.3 | 248.057978 | null | 58.6 | 151 | 0 | 0 | 4 | 8 | 14 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
7-OCTEN-2-OL, 2,6-DIMETHYL-, FORMATE | 025279-09-8 | 91,375 | 2,6-dimethyloct-7-en-2-yl formate | CC(CCCC(C)(C)OC=O)C=C | InChI=1S/C11H20O2/c1-5-10(2)7-6-8-11(3,4)13-9-12/h5,9-10H,1,6-8H2,2-4H3 | ONXALCWZXZZQSG-UHFFFAOYSA-N | C11H20O2 | 184.27 | 184.14633 | 3.4 | 26.3 | 161 | 0 | 0 | 2 | 7 | 13 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
1-PROPANAMINE, 3-[3,3,3-TRIMETHYL-1,1-BIS[(TRIMETHYLSILYL)OXY]DISILOXANYL]- | 025357-81-7 | 2,756,547 | 3-tris(trimethylsilyloxy)silylpropan-1-amine | C[Si](C)(C)O[Si](CCCN)(O[Si](C)(C)C)O[Si](C)(C)C | InChI=1S/C12H35NO3Si4/c1-17(2,3)14-20(12-10-11-13,15-18(4,5)6)16-19(7,8)9/h10-13H2,1-9H3 | KCJAIHQXOQUWTI-UHFFFAOYSA-N | C12H35NO3Si4 | 353.75 | 353.1694 | null | 53.7 | 254 | 0 | 1 | 4 | 9 | 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, ERBIUM(3+) SALT | 025519-10-2 | 168,385 | erbium(3+) triacetate | CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Er+3] | InChI=1S/3C2H4O2.Er/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3 | DBUHPIKTDUMWTR-UHFFFAOYSA-K | C6H9ErO6 | 344.39 | 342.970214 | 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 |
POLY(OXY-1,2-ETHANEDIYL), .ALPHA.-DECYL-.OMEGA.-HYDROXY- | 026183-52-8 | 62,806 | 2-decoxyethanol | CCCCCCCCCCOCCO | InChI=1S/C12H26O2/c1-2-3-4-5-6-7-8-9-11-14-12-10-13/h13H,2-12H2,1H3 | CBVDPTYIDMQDEO-UHFFFAOYSA-N | C12H26O2 | 202.33 | 202.19328 | 4 | 29.5 | 94 | 0 | 1 | 2 | 11 | 14 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
OCTADECEN-1-OL | 026446-12-8 | 5,367,665 | (E)-octadec-9-en-1-ol | CCCCCCCC/C=C/CCCCCCCCO | InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9+ | ALSTYHKOOCGGFT-MDZDMXLPSA-N | C18H36O | 268.5 | 268.276616 | 7.4 | 20.2 | 175 | 0 | 1 | 1 | 15 | 19 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
POLY(OXY-1,2-ETHANEDIYL), .ALPHA.-[2-[(1-OXODODECYL)AMINO]ETHYL]-.OMEGA.-HYDRO | 026635-75-6 | 168,575 | N-[2-(2-hydroxyethoxy)ethyl]dodecanamide | CCCCCCCCCCCC(=O)NCCOCCO | InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(19)17-12-14-20-15-13-18/h18H,2-15H2,1H3,(H,17,19) | SIFSGJHNINUHSG-UHFFFAOYSA-N | C16H33NO3 | 287.44 | 287.246044 | 3.9 | 58.6 | 210 | 0 | 2 | 3 | 15 | 20 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
4,6,10-DODECATRIEN-3-ONE, 7,11-DIMETHYL- | 026651-96-7 | 94,373 | 7,11-dimethyldodeca-4,6,10-trien-3-one | CCC(=O)C=CC=C(C)CCC=C(C)C | InChI=1S/C14H22O/c1-5-14(15)11-7-10-13(4)9-6-8-12(2)3/h7-8,10-11H,5-6,9H2,1-4H3 | SPHLZZZXIWUZNM-UHFFFAOYSA-N | C14H22O | 206.32 | 206.167065 | 4.4 | 17.1 | 276 | 0 | 0 | 1 | 6 | 15 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 |
2-PROPENOIC ACID, 2-METHYL-, 2,2-BIS(HYDROXYMETHYL)-1,3-PROPANEDIYLESTER | 026846-58-2 | 117,876 | [2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate | CC(=C)C(=O)OCC(CO)(CO)COC(=O)C(=C)C | InChI=1S/C13H20O6/c1-9(2)11(16)18-7-13(5-14,6-15)8-19-12(17)10(3)4/h14-15H,1,3,5-8H2,2,4H3 | GQPVFBDWIUVLHG-UHFFFAOYSA-N | C13H20O6 | 272.29 | 272.125988 | 0.7 | 93.1 | 335 | 0 | 2 | 6 | 10 | 19 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
PROPANAMIDE, 3-[(2-HYDROXYETHYL)AMINO]- | 027076-30-8 | 117,919 | 3-(2-hydroxyethylamino)propanamide | C(CNCCO)C(=O)N | InChI=1S/C5H12N2O2/c6-5(9)1-2-7-3-4-8/h7-8H,1-4H2,(H2,6,9) | WRLAXUYIDLSRHV-UHFFFAOYSA-N | C5H12N2O2 | 132.16 | 132.089878 | -2 | 75.4 | 85 | 0 | 3 | 3 | 5 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
ISOOCTADECANOL | 027458-93-1 | 62,825 | 16-methylheptadecan-1-ol | CC(C)CCCCCCCCCCCCCCCO | InChI=1S/C18H38O/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19/h18-19H,3-17H2,1-2H3 | WNWHHMBRJJOGFJ-UHFFFAOYSA-N | C18H38O | 270.5 | 270.292266 | 8.1 | 20.2 | 154 | 0 | 1 | 1 | 15 | 19 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
POLY(OXY-1,2-ETHANEDIYL), .ALPHA.-SULFO-.OMEGA.-(TETRADECYLOXY)-, AMMONIUM SAL | 027731-61-9 | 5,463,960 | azanium;1-tetradecoxytetradecane;sulfate | CCCCCCCCCCCCCCOCCCCCCCCCCCCCC.[NH4+].[O-]S(=O)(=O)[O-] | InChI=1S/C28H58O.H3N.H2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;1-5(2,3)4/h3-28H2,1-2H3;1H3;(H2,1,2,3,4)/p-1 | VDHGNXAHADQLKO-UHFFFAOYSA-M | C28H62NO5S- | 524.9 | 524.43487 | null | 98.9 | 299 | -1 | 1 | 5 | 26 | 35 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
PHOSPHONIC ACID, [NITRILOTRIS(METHYLENE)]TRIS-, POTASSIUM SALT | 027794-93-0 | 161,581 | hexapotassium;1-phosphonato-N,N-bis(phosphonatomethyl)methanamine | C(N(CP(=O)([O-])[O-])CP(=O)([O-])[O-])P(=O)([O-])[O-].[K+].[K+].[K+].[K+].[K+].[K+] | InChI=1S/C3H12NO9P3.6K/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;;;;;;/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);;;;;;/q;6*+1/p-6 | DKPHLYCEFBDQKM-UHFFFAOYSA-H | C3H6K6NO9P3 | 527.59 | 526.707781 | null | 193 | 271 | 0 | 0 | 10 | 3 | 22 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
2,6-NONADIEN-1-OL, (E,Z)- | 028069-72-9 | 5,362,833 | (2E,6Z)-nona-2,6-dien-1-ol | CC/C=C\CC/C=C/CO | InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8,10H,2,5-6,9H2,1H3/b4-3-,8-7+ | AMXYRHBJZOVHOL-ODYTWBPASA-N | C9H16O | 140.22 | 140.120115 | 2.1 | 20.2 | 103 | 0 | 1 | 1 | 5 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
IRIDATE(2-), AQUAPENTACHLORO-, DIPOTASSIUM, (OC-6-21)- | 028235-15-6 | 168,777 | dipotassium;iridium(3+);pentachloride;hydrate | O.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[K+].[K+].[Ir+3] | InChI=1S/5ClH.Ir.2K.H2O/h5*1H;;;;1H2/q;;;;;+3;2*+1;/p-5 | SHXXOSBLSMPKKB-UHFFFAOYSA-I | Cl5H2IrK2O | 465.7 | 465.74221 | null | 1 | 0 | 0 | 1 | 6 | 0 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 |
Ether, fluoromethyl 2,2,2-trifluoro-1-(trifluoromethyl)ethyl- | 028523-86-6 | 5,206 | 1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane | C(OC(C(F)(F)F)C(F)(F)F)F | InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2 | DFEYYRMXOJXZRJ-UHFFFAOYSA-N | C4H3F7O | 200.05 | 200.007212 | 2.8 | 9.2 | 121 | 0 | 0 | 8 | 2 | 12 | null | 58.1-58.2 °C at 751 mm Hg; 585.5 °C at 760 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 |
2-PROPEN-1-AMINIUM, N,N,N-TRIETHYL-, BROMIDE | 029443-23-0 | 122,377 | triethyl(prop-2-enyl)azanium bromide | CC[N+](CC)(CC)CC=C.[Br-] | InChI=1S/C9H20N.BrH/c1-5-9-10(6-2,7-3)8-4;/h5H,1,6-9H2,2-4H3;1H/q+1;/p-1 | BDRVEARQBLPFIP-UHFFFAOYSA-M | C9H20BrN | 222.17 | 221.07791 | null | 0 | 84 | 0 | 0 | 1 | 5 | 11 | 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, 1,1'-(2-((3-((1-OXO-2-PROPEN-1-YL)OXY)-2,2-BIS(((1-OXO-2-PROPEN-1-YL)OXY)METHYL)PROPOXY)METHYL)-2-(((1-OXO-2-PROPEN-1-YL)OXY)METHYL)-1,3-PROPANEDIYL) ESTER | 029570-58-9 | 122,409 | [3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate | C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C | InChI=1S/C28H34O13/c1-7-21(29)36-15-27(16-37-22(30)8-2,17-38-23(31)9-3)13-35-14-28(18-39-24(32)10-4,19-40-25(33)11-5)20-41-26(34)12-6/h7-12H,1-6,13-20H2 | MPIAGWXWVAHQBB-UHFFFAOYSA-N | C28H34O13 | 578.6 | 578.199941 | 3.2 | 167 | 824 | 0 | 0 | 13 | 28 | 41 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 |
ETHANOL, 2-(DIMETHYLAMINO)-, [R-(R*,R*)]-2,3-DIHYDROXYBUTANEDIOATE (SALT) | 029870-28-8 | 16,212,495 | (2R,3R)-2,3-dihydroxybutanedioic acid;2-(dimethylamino)ethanol | CN(C)CCO.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O | InChI=1S/C4H11NO.C4H6O6/c1-5(2)3-4-6;5-1(3(7)8)2(6)4(9)10/h6H,3-4H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1 | UIEGYKVRCKDVKQ-LREBCSMRSA-N | C8H17NO7 | 239.22 | 239.100502 | null | 139 | 163 | 0 | 5 | 8 | 5 | 16 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
L-GLUTAMIC ACID, N-(1-OXODODECYL)-, MONOSODIUM SALT | 029923-31-7 | 23,668,603 | sodium (2S)-2-(dodecanoylamino)-5-hydroxy-5-oxopentanoate | CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[Na+] | InChI=1S/C17H31NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21;/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/t14-;/m0./s1 | IWIUXJGIDSGWDN-UQKRIMTDSA-M | C17H30NNaO5 | 351.4 | 351.202167 | null | 107 | 363 | 0 | 2 | 5 | 15 | 24 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
2-PROPENOIC ACID, 2-METHYL-, ISODECYL ESTER | 029964-84-9 | 34,763 | 8-methylnonyl 2-methylprop-2-enoate | CC(C)CCCCCCCOC(=O)C(=C)C | InChI=1S/C14H26O2/c1-12(2)10-8-6-5-7-9-11-16-14(15)13(3)4/h12H,3,5-11H2,1-2,4H3 | COCLLEMEIJQBAG-UHFFFAOYSA-N | C14H26O2 | 226.35 | 226.19328 | 5.8 | 26.3 | 207 | 0 | 0 | 2 | 10 | 16 | 249.8 °F (NTP, 1992) | 259 °F at 10 mmHg (NTP, 1992) | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
BROMOTRIFLUOROETHANE (C2 H2 F3 BR) | 030283-91-1 | 67,898 | 2-bromo-1,1,1-trifluoroethane | C(C(F)(F)F)Br | InChI=1S/C2H2BrF3/c3-1-2(4,5)6/h1H2 | TZNJHEHAYZJBHR-UHFFFAOYSA-N | C2H2BrF3 | 162.94 | 161.9292 | 2.1 | 0 | 38 | 0 | 0 | 3 | 0 | 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-OCTADIENAL, (E,E)- | 030361-28-5 | 5,283,329 | (2E,4E)-octa-2,4-dienal | CCC/C=C/C=C/C=O | InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3/b5-4+,7-6+ | DVVATNQISMINCX-YTXTXJHMSA-N | C8H12O | 124.18 | 124.088815 | 2.2 | 17.1 | 112 | 0 | 0 | 1 | 4 | 9 | null | 67.00 °C. @ 0.40 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
2,4-UNDECADIENAL, (E,E)- | 030361-29-6 | 5,367,531 | (2E,4E)-undeca-2,4-dienal | CCCCCC/C=C/C=C/C=O | InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-11H,2-6H2,1H3/b8-7+,10-9+ | UVIUIIFPIWRILL-XBLVEGMJSA-N | C11H18O | 166.26 | 166.135765 | 3.8 | 17.1 | 145 | 0 | 0 | 1 | 7 | 12 | null | 129.00 °C. @ 13.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
9,12-TETRADECADIEN-1-OL, ACETATE, (E,Z)- | 030507-70-1 | 5,365,642 | [(9Z,12E)-tetradeca-9,12-dienyl] acetate | C/C=C/C/C=C\CCCCCCCCOC(=O)C | InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4,6-7H,5,8-15H2,1-2H3/b4-3+,7-6- | ZZGJZGSVLNSDPG-FDTUMDBZSA-N | C16H28O2 | 252.39 | 252.20893 | 5.3 | 26.3 | 241 | 0 | 0 | 2 | 12 | 18 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
9,11-TETRADECADIEN-1-OL, ACETATE, (Z,E)- | 030562-09-5 | 6,436,668 | [(9E,11Z)-tetradeca-9,11-dienyl] acetate | CC/C=C\C=C\CCCCCCCCOC(=O)C | InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-7H,3,8-15H2,1-2H3/b5-4-,7-6+ | RFEQLTBBKNKGGJ-SCFJQAPRSA-N | C16H28O2 | 252.39 | 252.20893 | 5.4 | 26.3 | 241 | 0 | 0 | 2 | 12 | 18 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2-PROPEN-1-AMINE, N-[3-(TRIMETHOXYSILYL)PROPYL]- | 031024-46-1 | 169,237 | N-prop-2-enyl-3-trimethoxysilylpropan-1-amine | CO[Si](CCCNCC=C)(OC)OC | InChI=1S/C9H21NO3Si/c1-5-7-10-8-6-9-14(11-2,12-3)13-4/h5,10H,1,6-9H2,2-4H3 | UBVMBXTYMSRUDX-UHFFFAOYSA-N | C9H21NO3Si | 219.35 | 219.12907 | null | 39.7 | 143 | 0 | 1 | 4 | 9 | 14 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
PHOSPHORIC ACID, MONO(2-ETHYLHEXYL) ESTER, SODIUM SALT | 031044-12-9 | 23,681,165 | sodium 2-ethylhexyl hydrogen phosphate | CCCCC(CC)COP(=O)(O)[O-].[Na+] | InChI=1S/C8H19O4P.Na/c1-3-5-6-8(4-2)7-12-13(9,10)11;/h8H,3-7H2,1-2H3,(H2,9,10,11);/q;+1/p-1 | FFXZJJYYSMVVIQ-UHFFFAOYSA-M | C8H18NaO4P | 232.19 | 232.08404 | null | 69.6 | 177 | 0 | 1 | 4 | 7 | 14 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
D-GLUCO-HEPTONIC ACID, MONOSODIUM SALT, (2.XI.)- | 031138-65-5 | 23,707,505 | sodium (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate | C([C@H]([C@H]([C@@H]([C@H](C(C(=O)[O-])O)O)O)O)O)O.[Na+] | InChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1/t2-,3-,4+,5-,6?;/m1./s1 | FMYOMWCQJXWGEN-BMZZJELJSA-M | C7H13NaO8 | 248.16 | 248.050812 | null | 162 | 213 | 0 | 6 | 8 | 6 | 16 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
HEXANOIC ACID, 3-HEXENYL ESTER, (Z)- | 031501-11-8 | 5,352,543 | [(Z)-hex-3-enyl] hexanoate | CCCCCC(=O)OCC/C=C\CC | InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5- | RGACQXBDYBCJCY-ALCCZGGFSA-N | C12H22O2 | 198.3 | 198.16198 | 3.8 | 26.3 | 162 | 0 | 0 | 2 | 9 | 14 | null | 115.00 °C. @ 15.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
NEODECANOIC ACID, SODIUM SALT | 031548-27-3 | 23,689,130 | sodium 7,7-dimethyloctanoate | CC(C)(C)CCCCCC(=O)[O-].[Na+] | InChI=1S/C10H20O2.Na/c1-10(2,3)8-6-4-5-7-9(11)12;/h4-8H2,1-3H3,(H,11,12);/q;+1/p-1 | CASCCINXYVTVRI-UHFFFAOYSA-M | C10H19NaO2 | 194.25 | 194.128274 | null | 40.1 | 138 | 0 | 0 | 2 | 6 | 13 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
POLY(OXY-1,2-ETHANEDIYL), .ALPHA.-(3-CARBOXY-1-OXOPROPYL)-.OMEGA.-METHOXY- | 031961-02-1 | 245,422 | 4-(2-methoxyethoxy)-4-oxobutanoic acid | COCCOC(=O)CCC(=O)O | InChI=1S/C7H12O5/c1-11-4-5-12-7(10)3-2-6(8)9/h2-5H2,1H3,(H,8,9) | CKCOHXVHUGFEHI-UHFFFAOYSA-N | C7H12O5 | 176.17 | 176.068474 | -0.6 | 72.8 | 154 | 0 | 1 | 5 | 7 | 12 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
CARBONIC ACID, BARIUM STRONTIUM SALT | 032915-78-9 | 169,480 | strontium;barium(2+);dicarbonate | C(=O)([O-])[O-].C(=O)([O-])[O-].[Sr+2].[Ba+2] | InChI=1S/2CH2O3.Ba.Sr/c2*2-1(3)4;;/h2*(H2,2,3,4);;/q;;2*+2/p-4 | NEDFZELJKGZAQF-UHFFFAOYSA-J | C2BaO6Sr | 344.96 | 345.780347 | null | 126 | 18 | 0 | 0 | 6 | 0 | 10 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
HEPTADECANOYL CHLORIDE, 16-METHYL- | 033144-09-1 | 118,402 | 16-methylheptadecanoyl chloride | CC(C)CCCCCCCCCCCCCCC(=O)Cl | InChI=1S/C18H35ClO/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3 | LFDKQJVNMJFNGG-UHFFFAOYSA-N | C18H35ClO | 302.9 | 302.237643 | 8.9 | 17.1 | 213 | 0 | 0 | 1 | 15 | 20 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 |
3-HEXEN-1-OL, PROPANOATE, (Z)- | 033467-74-2 | 5,365,049 | [(Z)-hex-3-enyl] propanoate | CC/C=C\CCOC(=O)CC | InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5- | LGTLDEUQCOJGFP-WAYWQWQTSA-N | C9H16O2 | 156.22 | 156.11503 | 2.4 | 26.3 | 128 | 0 | 0 | 2 | 6 | 11 | null | 180.00 to 182.00 °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 |
2-BUTENOIC ACID, 4-OXO-4-[[3-(TRIETHOXYSILYL)PROPYL]AMINO]-, (Z)- | 033525-68-7 | 5,706,563 | (Z)-4-oxo-4-(3-triethoxysilylpropylamino)but-2-enoic acid | CCO[Si](CCCNC(=O)/C=C\C(=O)O)(OCC)OCC | InChI=1S/C13H25NO6Si/c1-4-18-21(19-5-2,20-6-3)11-7-10-14-12(15)8-9-13(16)17/h8-9H,4-7,10-11H2,1-3H3,(H,14,15)(H,16,17)/b9-8- | YSIBYEBNVMDAPN-HJWRWDBZSA-N | C13H25NO6Si | 319.43 | 319.145114 | null | 94.1 | 331 | 0 | 2 | 6 | 12 | 21 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
11-HEXADECEN-1-OL, ACETATE, (Z)- | 034010-21-4 | 5,364,711 | [(Z)-hexadec-11-enyl] acetate | CCCC/C=C\CCCCCCCCCCOC(=O)C | InChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7H,3-5,8-17H2,1-2H3/b7-6- | BTKXLQSCEOHKTF-SREVYHEPSA-N | C18H34O2 | 282.5 | 282.25588 | 6.9 | 26.3 | 234 | 0 | 0 | 2 | 15 | 20 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
2-BUTENETHIOIC ACID, 3-METHYL-, S-(1-METHYLETHYL) ESTER | 034365-79-2 | 118,658 | S-propan-2-yl 3-methylbut-2-enethioate | CC(C)SC(=O)C=C(C)C | InChI=1S/C8H14OS/c1-6(2)5-8(9)10-7(3)4/h5,7H,1-4H3 | IZVXTRDVESJRTA-UHFFFAOYSA-N | C8H14OS | 158.26 | 158.076536 | 2.9 | 42.4 | 143 | 0 | 0 | 2 | 3 | 10 | null | 236.00 °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 |
1-HEXANESULFONAMIDE, N-ETHYL-1,1,2,2,3,3,4,4,5,5,6,6,6-TRIDECAFLUORO-N-(2-HYDR | 034455-03-3 | 118,690 | N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(2-hydroxyethyl)hexane-1-sulfonamide | CCN(CCO)S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F | InChI=1S/C10H10F13NO3S/c1-2-24(3-4-25)28(26,27)10(22,23)8(17,18)6(13,14)5(11,12)7(15,16)9(19,20)21/h25H,2-4H2,1H3 | SSGYCIQAXNQIBC-UHFFFAOYSA-N | C10H10F13NO3S | 471.24 | 471.017381 | 3.8 | 66 | 652 | 0 | 1 | 17 | 9 | 28 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
HEXANE, 1-CHLORO-6-IODO- | 034683-73-3 | 118,713 | 1-chloro-6-iodohexane | C(CCCI)CCCl | InChI=1S/C6H12ClI/c7-5-3-1-2-4-6-8/h1-6H2 | QTJHNJCILMMRIQ-UHFFFAOYSA-N | C6H12ClI | 246.52 | 245.96723 | 4.4 | 0 | 39 | 0 | 0 | 0 | 5 | 8 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
N,N,N-TRIMETHYL-3-(TRIMETHOXYSILYL)PROPANAMINIUM CHLORIDE | 035141-36-7 | 94,462 | trimethyl(3-trimethoxysilylpropyl)azanium chloride | C[N+](C)(C)CCC[Si](OC)(OC)OC.[Cl-] | InChI=1S/C9H24NO3Si.ClH/c1-10(2,3)8-7-9-14(11-4,12-5)13-6;/h7-9H2,1-6H3;1H/q+1;/p-1 | FYZFRYWTMMVDLR-UHFFFAOYSA-M | C9H24ClNO3Si | 257.83 | 257.121398 | null | 27.7 | 146 | 0 | 0 | 4 | 7 | 15 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
2-HEXENAL, 5-METHYL-2-(1-METHYLETHYL)- | 035158-25-9 | 37,066 | 5-methyl-2-propan-2-ylhex-2-enal | CC(C)CC=C(C=O)C(C)C | InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3 | IOLQAHFPDADCHJ-UHFFFAOYSA-N | C10H18O | 154.25 | 154.135765 | 2.9 | 17.1 | 143 | 0 | 0 | 1 | 4 | 11 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
ACETIC ACID, HYDROXY-, MONOAMMONIUM SALT | 035249-89-9 | 169,677 | azanium 2-hydroxyacetate | C(C(=O)[O-])O.[NH4+] | InChI=1S/C2H4O3.H3N/c3-1-2(4)5;/h3H,1H2,(H,4,5);1H3 | UBKBVPONTPMQQW-UHFFFAOYSA-N | C2H7NO3 | 93.08 | 93.042593 | null | 61.4 | 34 | 0 | 2 | 3 | 0 | 6 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
OCTADECANAMIDE, N-(2-HYDROXYPROPYL)- | 035627-96-4 | 118,247 | N-(2-hydroxypropyl)octadecanamide | CCCCCCCCCCCCCCCCCC(=O)NCC(C)O | InChI=1S/C21H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-19-20(2)23/h20,23H,3-19H2,1-2H3,(H,22,24) | QCTVGFNUKWXQNN-UHFFFAOYSA-N | C21H43NO2 | 341.6 | 341.32938 | 7.7 | 49.3 | 269 | 0 | 2 | 2 | 18 | 24 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
PHOSPHONIC ACID, [[(PHOSPHONOMETHYL)IMINO]BIS[6,1-HEXANEDIYLNITRILOBIS(METHYLE | 035657-77-3 | 161,882 | sodium [bis[6-[bis(phosphonomethyl)amino]hexyl]amino]methylphosphonic acid | C(CCCN(CP(=O)(O)O)CP(=O)(O)O)CCN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O.[Na+] | InChI=1S/C17H44N3O15P5.Na/c21-36(22,23)13-18(9-5-1-3-7-11-19(14-37(24,25)26)15-38(27,28)29)10-6-2-4-8-12-20(16-39(30,31)32)17-40(33,34)35;/h1-17H2,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35);/q;+1 | JVSATRWQUPAOHA-UHFFFAOYSA-N | C17H44N3NaO15P5+ | 708.4 | 708.135822 | null | 297 | 846 | 1 | 10 | 18 | 24 | 41 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
TETRADECANE, 1,14-DIBROMO- | 037688-96-3 | 169,955 | 1,14-dibromotetradecane | C(CCCCCCCBr)CCCCCCBr | InChI=1S/C14H28Br2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h1-14H2 | SDENLXLNLFKRAR-UHFFFAOYSA-N | C14H28Br2 | 356.18 | 356.05373 | 7.5 | 0 | 101 | 0 | 0 | 0 | 13 | 16 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
8-DODECEN-1-OL, ACETATE, (E)- | 038363-29-0 | 5,363,237 | [(E)-dodec-8-enyl] acetate | CCC/C=C/CCCCCCCOC(=O)C | InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h5-6H,3-4,7-13H2,1-2H3/b6-5+ | SUCYDSJQVVGOIW-AATRIKPKSA-N | C14H26O2 | 226.35 | 226.19328 | 4.8 | 26.3 | 185 | 0 | 0 | 2 | 11 | 16 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
5-DECEN-1-OL, ACETATE, (E)- | 038421-90-8 | 5,363,095 | [(E)-dec-5-enyl] acetate | CCCC/C=C/CCCCOC(=O)C | InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h6-7H,3-5,8-11H2,1-2H3/b7-6+ | VTUFOIHYMMMNOM-VOTSOKGWSA-N | C12H22O2 | 198.3 | 198.16198 | 3.7 | 26.3 | 162 | 0 | 0 | 2 | 9 | 14 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
3,4-HEXANEDIONE, 2,5-DIBROMO- | 039081-91-9 | 162,361 | 2,5-dibromohexane-3,4-dione | CC(C(=O)C(=O)C(C)Br)Br | InChI=1S/C6H8Br2O2/c1-3(7)5(9)6(10)4(2)8/h3-4H,1-2H3 | QISBUOBKMZFWRW-UHFFFAOYSA-N | C6H8Br2O2 | 271.93 | 271.88706 | 2 | 34.1 | 138 | 0 | 0 | 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 |
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-PENTACOSAFLUORO-1-TETRADECANOL | 039239-77-5 | 162,368 | 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecan-1-ol | C(CO)C(C(C(C(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)(F)F)(F)F)(F)F)(F)F | InChI=1S/C14H5F25O/c15-3(16,1-2-40)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)39/h40H,1-2H2 | QBBJBWKVSJWYQK-UHFFFAOYSA-N | C14H5F25O | 664.15 | 663.994119 | 8.4 | 20.2 | 909 | 0 | 1 | 26 | 12 | 40 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
SILANAMINE, N-[DIMETHYL(3,3,3-TRIFLUOROPROPYL)SILYL]-1,1-DIMETHYL-1-(3,3,3-TRI | 039482-87-6 | 170,213 | 3-[[[dimethyl(3,3,3-trifluoropropyl)silyl]amino]-dimethylsilyl]-1,1,1-trifluoropropane | C[Si](C)(CCC(F)(F)F)N[Si](C)(C)CCC(F)(F)F | InChI=1S/C10H21F6NSi2/c1-18(2,7-5-9(11,12)13)17-19(3,4)8-6-10(14,15)16/h17H,5-8H2,1-4H3 | ITRFWRDOAWGZFV-UHFFFAOYSA-N | C10H21F6NSi2 | 325.44 | 325.111672 | null | 12 | 257 | 0 | 1 | 7 | 6 | 19 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
PROPANEDIOIC ACID, (2-METHYLPROPYL)-, DIMETHYL ESTER | 039520-24-6 | 170,218 | dimethyl 2-(2-methylpropyl)propanedioate | CC(C)CC(C(=O)OC)C(=O)OC | InChI=1S/C9H16O4/c1-6(2)5-7(8(10)12-3)9(11)13-4/h6-7H,5H2,1-4H3 | GAZFDPSEEIVCEX-UHFFFAOYSA-N | C9H16O4 | 188.22 | 188.104859 | 1.9 | 52.6 | 170 | 0 | 0 | 4 | 6 | 13 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
9-DECENAL | 039770-05-3 | 162,392 | dec-9-enal | C=CCCCCCCCC=O | InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h2,10H,1,3-9H2 | AKMSQWLDTSOVME-UHFFFAOYSA-N | C10H18O | 154.25 | 154.135765 | 3.3 | 17.1 | 97 | 0 | 0 | 1 | 8 | 11 | null | 211.00 °C. @ 760.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
OCTANENITRILE, 3,7-DIMETHYL- | 040188-41-8 | 170,284 | 3,7-dimethyloctanenitrile | CC(C)CCCC(C)CC#N | InChI=1S/C10H19N/c1-9(2)5-4-6-10(3)7-8-11/h9-10H,4-7H2,1-3H3 | SAPMLSXAXRULJB-UHFFFAOYSA-N | C10H19N | 153.26 | 153.15175 | 3.7 | 23.8 | 129 | 0 | 0 | 1 | 5 | 11 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 |
ACETIC ACID, ISONONYL ESTER | 040379-24-6 | 42,745 | 3,5,5-trimethylhexyl acetate | CC(CCOC(=O)C)CC(C)(C)C | InChI=1S/C11H22O2/c1-9(8-11(3,4)5)6-7-13-10(2)12/h9H,6-8H2,1-5H3 | DGKXDLCVQSQVBC-UHFFFAOYSA-N | C11H22O2 | 186.29 | 186.16198 | 3.5 | 26.3 | 156 | 0 | 0 | 2 | 6 | 13 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
8-DODECEN-1-OL, (Z)- | 040642-40-8 | 5,283,295 | (Z)-dodec-8-en-1-ol | CCC/C=C\CCCCCCCO | InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h4-5,13H,2-3,6-12H2,1H3/b5-4- | YEQONIQGGSENJQ-PLNGDYQASA-N | C12H24O | 184.32 | 184.182715 | 4.2 | 20.2 | 108 | 0 | 1 | 1 | 9 | 13 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
BUTANOIC ACID, 4-METHOXY-3-OXO-, METHYL ESTER | 041051-15-4 | 123,500 | methyl 4-methoxy-3-oxobutanoate | COCC(=O)CC(=O)OC | InChI=1S/C6H10O4/c1-9-4-5(7)3-6(8)10-2/h3-4H2,1-2H3 | QGBPKJFJAVDUNC-UHFFFAOYSA-N | C6H10O4 | 146.14 | 146.057909 | -0.1 | 52.6 | 130 | 0 | 0 | 4 | 5 | 10 | 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, 3,7-DIMETHYL- | 041448-29-7 | 5,364,526 | (2E,6E)-3,7-dimethylnona-2,6-dienal | CC/C(=C/CC/C(=C/C=O)/C)/C | InChI=1S/C11H18O/c1-4-10(2)6-5-7-11(3)8-9-12/h6,8-9H,4-5,7H2,1-3H3/b10-6+,11-8+ | BCEQJZNLIKMDEU-NSJFVGFPSA-N | C11H18O | 166.26 | 166.135765 | 3.5 | 17.1 | 187 | 0 | 0 | 1 | 5 | 12 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
PALLADATE(2-), TETRABROMO-, DISODIUM, (SP-4-1)- | 050495-13-1 | 170,845 | disodium;palladium(2+);tetrabromide | [Na+].[Na+].[Br-].[Br-].[Br-].[Br-].[Pd+2] | InChI=1S/4BrH.2Na.Pd/h4*1H;;;/q;;;;2*+1;+2/p-4 | MPLXAXBUDPGDHC-UHFFFAOYSA-J | Br4Na2Pd | 472.02 | 471.55227 | null | 0 | 0 | 0 | 0 | 4 | 0 | 7 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
9,11-TETRADECADIEN-1-OL, ACETATE, (E,Z)- | 050767-79-8 | 6,441,057 | [(9Z,11E)-tetradeca-9,11-dienyl] acetate | CC/C=C/C=C\CCCCCCCCOC(=O)C | InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-7H,3,8-15H2,1-2H3/b5-4+,7-6- | RFEQLTBBKNKGGJ-DEQVHDEQSA-N | C16H28O2 | 252.39 | 252.20893 | 5.4 | 26.3 | 241 | 0 | 0 | 2 | 12 | 18 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
CARBONIC ACID, 1-CHLOROETHYL ETHYL ESTER | 050893-36-2 | 162,095 | 1-chloroethyl ethyl carbonate | CCOC(=O)OC(C)Cl | InChI=1S/C5H9ClO3/c1-3-8-5(7)9-4(2)6/h4H,3H2,1-2H3 | YVRGKFXJZCTTRB-UHFFFAOYSA-N | C5H9ClO3 | 152.57 | 152.024022 | 2 | 35.5 | 94 | 0 | 0 | 3 | 4 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
7,11-HEXADECADIEN-1-OL, ACETATE | 050933-33-0 | 5,363,265 | [(7Z,11Z)-hexadeca-7,11-dienyl] acetate | CCCC/C=C\CC/C=C\CCCCCCOC(=O)C | InChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7,10-11H,3-5,8-9,12-17H2,1-2H3/b7-6-,11-10- | BXJHOKLLMOYSRQ-QOXWLJPHSA-N | C18H32O2 | 280.4 | 280.24023 | 6 | 26.3 | 267 | 0 | 0 | 2 | 14 | 20 | null | 130-132 °C | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
N,N,N-TRIMETHYL-3-((2-METHYL-1-OXO-2-PROPENYL)AMINO)-1-PROPANAMINIUM CHLORI | 051410-72-1 | 106,428 | trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride | CC(=C)C(=O)NCCC[N+](C)(C)C.[Cl-] | InChI=1S/C10H20N2O.ClH/c1-9(2)10(13)11-7-6-8-12(3,4)5;/h1,6-8H2,2-5H3;1H | UZNHKBFIBYXPDV-UHFFFAOYSA-N | C10H21ClN2O | 220.74 | 220.134241 | null | 29.1 | 192 | 0 | 1 | 2 | 5 | 14 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
POLY(OXY-1,2-ETHANEDIYL), .ALPHA.-DECYL-.OMEGA.-HYDROXY-, PHOSPHATE | 052019-36-0 | 104,057 | 2-decoxyethanol;phosphoric acid | CCCCCCCCCCOCCO.OP(=O)(O)O | InChI=1S/C12H26O2.H3O4P/c1-2-3-4-5-6-7-8-9-11-14-12-10-13;1-5(2,3)4/h13H,2-12H2,1H3;(H3,1,2,3,4) | DKELNUBFYRNPMB-UHFFFAOYSA-N | C12H29O6P | 300.33 | 300.170176 | null | 107 | 144 | 0 | 4 | 6 | 11 | 19 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
AURATE(1-), TETRABROMO-, SODIUM, (SP-4-1)- | 052495-41-7 | 25,137,889 | sodium tetrabromogold(1-) | [Na+].Br[Au-](Br)(Br)Br | InChI=1S/Au.4BrH.Na/h;4*1H;/q+3;;;;;+1/p-4 | PMPPMRNISYJZFW-UHFFFAOYSA-J | AuBr4Na | 539.57 | 539.62559 | null | 0 | 19 | 0 | 0 | 1 | 0 | 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-DODECADIENOIC ACID, 11-METHOXY-3,7,11-TRIMETHYL-, (E,E)-(.+-.)- | 053092-52-7 | 5,353,760 | (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid | CC(CCCC(C)(C)OC)C/C=C/C(=C/C(=O)O)/C | InChI=1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/b9-6+,14-12+ | MNYBEULOKRVZKY-TZOAMJEDSA-N | C16H28O3 | 268.39 | 268.203845 | 4.4 | 46.5 | 327 | 0 | 1 | 3 | 9 | 19 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
3,13-OCTADECADIEN-1-OL, ACETATE, (E,Z)- | 053120-26-6 | 5,363,259 | [(3E,13Z)-octadeca-3,13-dienyl] acetate | CCCC/C=C\CCCCCCCC/C=C/CCOC(=O)C | InChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h6-7,16-17H,3-5,8-15,18-19H2,1-2H3/b7-6-,17-16+ | VVJPJXKHBZNADP-ZSTZHTMOSA-N | C20H36O2 | 308.5 | 308.27153 | 7.5 | 26.3 | 292 | 0 | 0 | 2 | 16 | 22 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
3,13-OCTADECADIEN-1-OL, ACETATE, (Z,Z)- | 053120-27-7 | 5,363,260 | [(3Z,13Z)-octadeca-3,13-dienyl] acetate | CCCC/C=C\CCCCCCCC/C=C\CCOC(=O)C | InChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h6-7,16-17H,3-5,8-15,18-19H2,1-2H3/b7-6-,17-16- | VVJPJXKHBZNADP-DNNFRFAMSA-N | C20H36O2 | 308.5 | 308.27153 | 7.5 | 26.3 | 292 | 0 | 0 | 2 | 16 | 22 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
BUTANOIC ACID, 2-HEXENYL ESTER, (E)- | 053398-83-7 | 5,352,461 | [(E)-hex-2-enyl] butanoate | CCC/C=C/COC(=O)CCC | InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+ | PCGACKLJNBBQGM-VOTSOKGWSA-N | C10H18O2 | 170.25 | 170.13068 | 2.8 | 26.3 | 139 | 0 | 0 | 2 | 7 | 12 | null | 191.00 to 193.00 °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 |
2-PROPENOIC ACID, 2-METHYL-, 2-(SULFOOXY)ETHYL ESTER, AMMONIUM SALT | 053621-34-4 | 104,548 | azane;2-sulfooxyethyl 2-methylprop-2-enoate | CC(=C)C(=O)OCCOS(=O)(=O)O.N | InChI=1S/C6H10O6S.H3N/c1-5(2)6(7)11-3-4-12-13(8,9)10;/h1,3-4H2,2H3,(H,8,9,10);1H3 | WCDLJSPFRWZKPF-UHFFFAOYSA-N | C6H13NO6S | 227.24 | 227.046358 | null | 99.3 | 285 | 0 | 2 | 7 | 6 | 14 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 |
8,10-DODECADIEN-1-OL, ACETATE, (E,E)- | 053880-51-6 | 1,747,818 | [(8E,10E)-dodeca-8,10-dienyl] acetate | C/C=C/C=C/CCCCCCCOC(=O)C | InChI=1S/C14H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-6H,7-13H2,1-2H3/b4-3+,6-5+ | NTKDSWPSEFZZOZ-VNKDHWASSA-N | C14H24O2 | 224.34 | 224.17763 | 4.4 | 26.3 | 217 | 0 | 0 | 2 | 10 | 16 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
.BETA.-ALANINE, N-(3-CHLOROPROPYL)-N-(3-ETHOXY-3-OXOPROPYL)-, ETHYLESTER | 053935-67-4 | 104,651 | ethyl 3-[3-chloropropyl-(3-ethoxy-3-oxopropyl)amino]propanoate | CCOC(=O)CCN(CCCCl)CCC(=O)OCC | InChI=1S/C13H24ClNO4/c1-3-18-12(16)6-10-15(9-5-8-14)11-7-13(17)19-4-2/h3-11H2,1-2H3 | RQSSPYOYPHMNPB-UHFFFAOYSA-N | C13H24ClNO4 | 293.79 | 293.139386 | 1.6 | 55.8 | 239 | 0 | 0 | 5 | 13 | 19 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
7,9-DODECADIEN-1-OL, ACETATE, (Z,E)- | 054364-62-4 | 1,794,807 | [(7E,9Z)-dodeca-7,9-dienyl] acetate | CC/C=C\C=C\CCCCCCOC(=O)C | InChI=1S/C14H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h4-7H,3,8-13H2,1-2H3/b5-4-,7-6+ | LLRZUAWETKPZJO-SCFJQAPRSA-N | C14H24O2 | 224.34 | 224.17763 | 4.3 | 26.3 | 217 | 0 | 0 | 2 | 10 | 16 | null | null | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
9,11-TETRADECADIEN-1-OL, ACETATE, (E,E)- | 054664-98-1 | 6,115,849 | [(9E,11E)-tetradeca-9,11-dienyl] acetate | CC/C=C/C=C/CCCCCCCCOC(=O)C | InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-7H,3,8-15H2,1-2H3/b5-4+,7-6+ | RFEQLTBBKNKGGJ-YTXTXJHMSA-N | C16H28O2 | 252.39 | 252.20893 | 5.4 | 26.3 | 241 | 0 | 0 | 2 | 12 | 18 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
DODECANAMIDE, N,N-BIS(2-HYDROXYPROPYL)- | 054914-38-4 | 108,266 | N,N-bis(2-hydroxypropyl)dodecanamide | CCCCCCCCCCCC(=O)N(CC(C)O)CC(C)O | InChI=1S/C18H37NO3/c1-4-5-6-7-8-9-10-11-12-13-18(22)19(14-16(2)20)15-17(3)21/h16-17,20-21H,4-15H2,1-3H3 | ITQLLPIWYFCLTO-UHFFFAOYSA-N | C18H37NO3 | 315.5 | 315.277344 | 4.4 | 60.8 | 261 | 0 | 2 | 3 | 14 | 22 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
PENTANOIC ACID, 4,4-DIMETHYL-3-OXO-, METHYL ESTER | 055107-14-7 | 99,597 | methyl 4,4-dimethyl-3-oxopentanoate | CC(C)(C)C(=O)CC(=O)OC | InChI=1S/C8H14O3/c1-8(2,3)6(9)5-7(10)11-4/h5H2,1-4H3 | XTXCFTMJPRXBBC-UHFFFAOYSA-N | C8H14O3 | 158.19 | 158.094294 | 1.4 | 43.4 | 165 | 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 |
BUTANOIC ACID, 2,4-DIHYDROXY-3,3-DIMETHYL-, MONOLITHIUM SALT, (.+-.)- | 055289-50-4 | 23,668,631 | lithium 2,4-dihydroxy-3,3-dimethylbutanoate | [Li+].CC(C)(CO)C(C(=O)[O-])O | InChI=1S/C6H12O4.Li/c1-6(2,3-7)4(8)5(9)10;/h4,7-8H,3H2,1-2H3,(H,9,10);/q;+1/p-1 | SHALEYHZRCFWGT-UHFFFAOYSA-M | C6H11LiO4 | 154.1 | 154.081737 | null | 80.6 | 135 | 0 | 2 | 4 | 3 | 11 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
5-DECEN-1-OL, (E)- | 056578-18-8 | 5,283,292 | (E)-dec-5-en-1-ol | CCCC/C=C/CCCCO | InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h5-6,11H,2-4,7-10H2,1H3/b6-5+ | WYPQHXVMNVEVEB-AATRIKPKSA-N | C10H20O | 156.26 | 156.151415 | 3.1 | 20.2 | 86 | 0 | 1 | 1 | 7 | 11 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
ETHANOL, 2-AMINO-, SULFATE (SALT) | 056633-27-3 | 162,801 | 2-aminoethanol;sulfuric acid | C(CO)N.OS(=O)(=O)O | InChI=1S/C2H7NO.H2O4S/c3-1-2-4;1-5(2,3)4/h4H,1-3H2;(H2,1,2,3,4) | IQGWPPQNIZBTBM-UHFFFAOYSA-N | C2H9NO5S | 159.16 | 159.020144 | null | 129 | 91 | 0 | 4 | 6 | 1 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
2,6-OCTADIENAL, (E,E)- | 056767-18-1 | 6,365,761 | (2E,6E)-octa-2,6-dienal | C/C=C/CC/C=C/C=O | InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h2-3,6-8H,4-5H2,1H3/b3-2+,7-6+ | CBXNRMOWVZUZQA-BLWKUPHCSA-N | C8H12O | 124.18 | 124.088815 | 1.8 | 17.1 | 112 | 0 | 0 | 1 | 4 | 9 | null | 97.00 to 99.00 °C. @ 4.00 mm Hg | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
4-DECEN-1-OL, (Z)- | 057074-37-0 | 5,362,798 | (Z)-dec-4-en-1-ol | CCCCC/C=C\CCCO | InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,11H,2-5,8-10H2,1H3/b7-6- | VUNFOJWKJSYIDH-SREVYHEPSA-N | C10H20O | 156.26 | 156.151415 | 3.3 | 20.2 | 86 | 0 | 1 | 1 | 7 | 11 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
8-UNDECENAL | 058296-81-4 | 94,014 | undec-8-enal | CCC=CCCCCCCC=O | InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h3-4,11H,2,5-10H2,1H3 | DWQXOILNGUCNSH-UHFFFAOYSA-N | C11H20O | 168.28 | 168.151415 | 3.4 | 17.1 | 116 | 0 | 0 | 1 | 8 | 12 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 |
SILANE, DODECYLDIETHOXYMETHYL- | 060317-40-0 | 108,922 | dodecyl-diethoxy-methylsilane | CCCCCCCCCCCC[Si](C)(OCC)OCC | InChI=1S/C17H38O2Si/c1-5-8-9-10-11-12-13-14-15-16-17-20(4,18-6-2)19-7-3/h5-17H2,1-4H3 | AILBOMWJRYLVFG-UHFFFAOYSA-N | C17H38O2Si | 302.6 | 302.264107 | null | 18.5 | 191 | 0 | 0 | 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 |
5-Hexenoic acid, 4-amino- | 060643-86-9 | 5,665 | 4-aminohex-5-enoic acid | C=CC(CCC(=O)O)N | InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) | PJDFLNIOAUIZSL-UHFFFAOYSA-N | C6H11NO2 | 129.16 | 129.078979 | -2.2 | 63.3 | 112 | 0 | 2 | 3 | 4 | 9 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
TRISILOXANE, 3-METHYL-1,1,1,5,5,5-HEXAKIS(1-METHYLPROPOXY)-3-[[TRIS(1-METHYLPR | 060711-47-9 | 108,495 | tributan-2-yl [methyl-bis[tri(butan-2-yloxy)silyloxy]silyl] silicate | CCC(C)O[Si](OC(C)CC)(OC(C)CC)O[Si](C)(O[Si](OC(C)CC)(OC(C)CC)OC(C)CC)O[Si](OC(C)CC)(OC(C)CC)OC(C)CC | InChI=1S/C37H84O12Si4/c1-20-29(10)38-51(39-30(11)21-2,40-31(12)22-3)47-50(19,48-52(41-32(13)23-4,42-33(14)24-5)43-34(15)25-6)49-53(44-35(16)26-7,45-36(17)27-8)46-37(18)28-9/h29-37H,20-28H2,1-19H3 | JTMGSJWZRADOSX-UHFFFAOYSA-N | C37H84O12Si4 | 833.4 | 832.503984 | null | 111 | 734 | 0 | 0 | 12 | 33 | 53 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.