1.0 2010-04-08 22:08:33 UTC 2025-11-18 23:15:56 UTC FDB009374 Ethyl 3-(methylthio)butyrate It is used as a food additive . C7H14O2S 162.25 162.071450382 ethyl 3-(methylsulfanyl)butanoate ethyl 3-(methylsulfanyl)butanoate 233665-96-8 CCOC(=O)CC(C)SC InChI=1S/C7H14O2S/c1-4-9-7(8)5-6(2)10-3/h6H,4-5H2,1-3H3 OBOGJNGOEGQVPL-UHFFFAOYSA-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 Carboxylic acid esters Dialkylthioethers Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Sulfenyl compounds Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkylthioether Fatty acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound Sulfenyl compound Thioether logp 1.95 ALOGPS logs -1.99 ALOGPS solubility 1.65e+00 g/l ALOGPS logp 1.65 ChemAxon pka_strongest_basic -7 ChemAxon iupac ethyl 3-(methylsulfanyl)butanoate ChemAxon average_mass 162.25 ChemAxon mono_mass 162.071450382 ChemAxon smiles CCOC(=O)CC(C)SC ChemAxon formula C7H14O2S ChemAxon inchi InChI=1S/C7H14O2S/c1-4-9-7(8)5-6(2)10-3/h6H,4-5H2,1-3H3 ChemAxon inchikey OBOGJNGOEGQVPL-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 43.71 ChemAxon polarizability 17.78 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7815 Specdb::MsIr 7816 Specdb::CMs 23772 Specdb::CMs 167285 Specdb::NmrOneD 24842 Specdb::NmrOneD 24843 Specdb::NmrOneD 24844 Specdb::NmrOneD 24845 Specdb::NmrOneD 24846 Specdb::NmrOneD 24847 Specdb::NmrOneD 24848 Specdb::NmrOneD 24849 Specdb::NmrOneD 24850 Specdb::NmrOneD 24851 Specdb::NmrOneD 24852 Specdb::NmrOneD 24853 Specdb::NmrOneD 24854 Specdb::NmrOneD 24855 Specdb::NmrOneD 24856 Specdb::NmrOneD 24857 Specdb::NmrOneD 24858 Specdb::NmrOneD 24859 Specdb::NmrOneD 24860 Specdb::NmrOneD 24861 Specdb::MsMs 96738 Specdb::MsMs 96739 Specdb::MsMs 96740 Specdb::MsMs 161307 Specdb::MsMs 161308 Specdb::MsMs 161309 Specdb::MsMs 2331788 Specdb::MsMs 2331789 Specdb::MsMs 2331790 Specdb::MsMs 2630390 Specdb::MsMs 2630391 Specdb::MsMs 2630392 HMDB0038084 fruity pineapple red fruit tropical