1.0 2010-04-08 22:10:21 UTC 2019-11-26 03:07:33 UTC FDB012762 Ethyl (Z,Z)-9,12-octadecadienoate Ethyl (z,z)-9,12-octadecadienoate belongs to lineolic acids and derivatives class of compounds. Those are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Ethyl (z,z)-9,12-octadecadienoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl (z,z)-9,12-octadecadienoate can be found in common grape, coriander, sweet marjoram, and white mustard, which makes ethyl (z,z)-9,12-octadecadienoate a potential biomarker for the consumption of these food products. 9,12-Octadecadienoic acid (Z,Z)-, ethyl ester Ethyl (9Z,12Z)-9,12-octadecadienoate Ethyl (Z,Z)-9,12-octadecadienoate Ethyl cis,cis-9,12-octadecadienoate C20H36O2 308.4986 308.271530396 ethyl (9E,12Z)-octadeca-9,12-dienoate ethyl (9E,12Z)-octadeca-9,12-dienoate 544-35-4 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-UONSLQGUSA-N belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Lineolic acids and derivatives Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Aliphatic acyclic compounds Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Octadecanoid Organic oxide Organic oxygen compound Organooxygen compound logp 7.21 ALOGPS logs -6.87 ALOGPS solubility 4.13e-05 g/l ALOGPS melting_point < 25 oC logp 6.92 ChemAxon pka_strongest_basic -7 ChemAxon iupac ethyl (9E,12Z)-octadeca-9,12-dienoate ChemAxon average_mass 308.4986 ChemAxon mono_mass 308.271530396 ChemAxon smiles CCCCC\C=C/C\C=C\CCCCCCCC(=O)OCC ChemAxon formula C20H36O2 ChemAxon inchi 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+ ChemAxon inchikey FMMOOAYVCKXGMF-UONSLQGUSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 98.04 ChemAxon polarizability 39.52 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 98742 Specdb::MsMs 98743 Specdb::MsMs 98744 Specdb::MsMs 163725 Specdb::MsMs 163726 Specdb::MsMs 163727 Specdb::MsMs 3605413 Specdb::MsMs 3605414 Specdb::MsMs 3605415 Specdb::MsMs 3605416 Specdb::MsMs 3605417 Specdb::MsMs 3605418 Common grape Type 1 specific Vitis vinifera 29760 Coriander Type 1 specific Coriandrum sativum 4047 8.95 8.95 8.95 mg/100 g Sweet marjoram Type 1 specific Origanum majorana 268884 White mustard Type 1 specific Sinapis alba 3728