1.0 2010-04-08 22:04:50 UTC 2015-07-20 21:37:57 UTC FDB001124 Sorbitan trioleate Food emulsifier Sorbester P37 Sorbitan trioleate, BAN, USAN Span 85 C60H108O8 957.4947 956.804420432 2-{4-hydroxy-3-[(9E)-octadec-9-enoyloxy]oxolan-2-yl}-2-[(9E)-octadec-9-enoyloxy]ethyl (9E)-octadec-9-enoate 2-{4-hydroxy-3-[(9E)-octadec-9-enoyloxy]oxolan-2-yl}-2-[(9E)-octadec-9-enoyloxy]ethyl (9E)-octadec-9-enoate 5960-06-5 CCCCCCCC\C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC\C=C\CCCCCCCC)C1OCC(O)C1OC(=O)CCCCCCC\C=C\CCCCCCCC InChI=1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3/b28-25+,29-26+,30-27+ PRXRUNOAOLTIEF-WUOFIQDXSA-N belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Tricarboxylic acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Aliphatic heteromonocyclic compounds Carbonyl compounds Carboxylic acid esters Dialkyl ethers Fatty acid esters Hydrocarbon derivatives Organic oxides Oxacyclic compounds Secondary alcohols Tetrahydrofurans Alcohol Aliphatic heteromonocyclic compound Carbonyl group Carboxylic acid ester Dialkyl ether Ether Fatty acid ester Fatty acyl Hydrocarbon derivative Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Secondary alcohol Tetrahydrofuran Tricarboxylic acid or derivatives logp 10.33 ALOGPS logs -7.88 ALOGPS solubility 1.25e-05 g/l ALOGPS logp 19.78 ChemAxon pka_strongest_acidic 13.31 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 2-{4-hydroxy-3-[(9E)-octadec-9-enoyloxy]oxolan-2-yl}-2-[(9E)-octadec-9-enoyloxy]ethyl (9E)-octadec-9-enoate ChemAxon average_mass 957.4947 ChemAxon mono_mass 956.804420432 ChemAxon smiles CCCCCCCC\C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC\C=C\CCCCCCCC)C1OCC(O)C1OC(=O)CCCCCCC\C=C\CCCCCCCC ChemAxon formula C60H108O8 ChemAxon inchi InChI=1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3/b28-25+,29-26+,30-27+ ChemAxon inchikey PRXRUNOAOLTIEF-WUOFIQDXSA-N ChemAxon polar_surface_area 108.36 ChemAxon refractivity 286.62 ChemAxon polarizability 125.24 ChemAxon rotatable_bond_count 53 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 55947 Specdb::MsMs 55948 Specdb::MsMs 55949 Specdb::MsMs 111231 Specdb::MsMs 111232 Specdb::MsMs 111233 Specdb::MsMs 2427982 Specdb::MsMs 2427983 Specdb::MsMs 2427984 Specdb::MsMs 2511166 Specdb::MsMs 2511167 Specdb::MsMs 2511168 HMDB29889 #<Reference:0x000055ce31a114b8>