1.0 2010-04-08 22:14:25 UTC 2019-11-26 03:17:35 UTC FDB019531 Methyl 2-heptenoate Both (E)- and (Z)-forms present in wine and pomace from Muscat de Frontignan grapes. Methyl 2-heptenoate is found in alcoholic beverages. 2-Heptenoic acid methyl ester Methyl 2-heptenoate C8H14O2 142.1956 142.099379692 methyl (2E)-hept-2-enoate methyl (2E)-hept-2-enoate 22104-69-4 CCCC\C=C\C(=O)OC InChI=1S/C8H14O2/c1-3-4-5-6-7-8(9)10-2/h6-7H,3-5H2,1-2H3/b7-6+ IQQDLHGWGKEQDS-VOTSOKGWSA-N belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Fatty acid esters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Aliphatic acyclic compounds Carbonyl compounds Enoate esters Hydrocarbon derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Enoate ester Fatty acid ester Hydrocarbon derivative Methyl ester Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 2.79 ALOGPS logs -2.30 ALOGPS solubility 7.20e-01 g/l ALOGPS logp 2.63 ChemAxon pka_strongest_basic -6.8 ChemAxon iupac methyl (2E)-hept-2-enoate ChemAxon average_mass 142.1956 ChemAxon mono_mass 142.099379692 ChemAxon smiles CCCC\C=C\C(=O)OC ChemAxon formula C8H14O2 ChemAxon inchi InChI=1S/C8H14O2/c1-3-4-5-6-7-8(9)10-2/h6-7H,3-5H2,1-2H3/b7-6+ ChemAxon inchikey IQQDLHGWGKEQDS-VOTSOKGWSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 41.54 ChemAxon polarizability 16.81 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 8394 Specdb::MsIr 8395 Specdb::CMs 26080 Specdb::CMs 28305 Specdb::CMs 102036 Specdb::CMs 158369 Specdb::MsMs 67047 Specdb::MsMs 67048 Specdb::MsMs 67049 Specdb::MsMs 124773 Specdb::MsMs 124774 Specdb::MsMs 124775 Specdb::MsMs 2726474 Specdb::MsMs 2726475 Specdb::MsMs 2726476 Specdb::MsMs 2978996 Specdb::MsMs 2978997 Specdb::MsMs 2978998 HMDB39872 #<Reference:0x000055ce316a9898> Alcoholic beverages Unknown generic