1.0 2010-04-08 22:08:43 UTC 2018-05-28 23:25:00 UTC FDB009642 (+/-)-Isobutyl 3-methylthiobutyrate It is used as a food additive . C9H18O2S 190.303 190.10275051 2-methylpropyl 3-(methylsulfanyl)butanoate 2-methylpropyl 3-(methylsulfanyl)butanoate 127931-21-9 CSC(C)CC(=O)OCC(C)C InChI=1S/C9H18O2S/c1-7(2)6-11-9(10)5-8(3)12-4/h7-8H,5-6H2,1-4H3 RRGSLXQIRFOAEM-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 2.90 ALOGPS logs -3.14 ALOGPS solubility 1.38e-01 g/l ALOGPS logp 2.54 ChemAxon pka_strongest_basic -7 ChemAxon iupac 2-methylpropyl 3-(methylsulfanyl)butanoate ChemAxon average_mass 190.303 ChemAxon mono_mass 190.10275051 ChemAxon smiles CSC(C)CC(=O)OCC(C)C ChemAxon formula C9H18O2S ChemAxon inchi InChI=1S/C9H18O2S/c1-7(2)6-11-9(10)5-8(3)12-4/h7-8H,5-6H2,1-4H3 ChemAxon inchikey RRGSLXQIRFOAEM-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 52.71 ChemAxon polarizability 21.54 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 5305 Specdb::MsIr 5306 Specdb::CMs 16985 Specdb::CMs 132199 Specdb::CMs 139933 Specdb::MsMs 80649 Specdb::MsMs 80650 Specdb::MsMs 80651 Specdb::MsMs 141570 Specdb::MsMs 141571 Specdb::MsMs 141572 Specdb::MsMs 2812169 Specdb::MsMs 2812170 Specdb::MsMs 2812171 Specdb::MsMs 2896839 Specdb::MsMs 2896840 Specdb::MsMs 2896841 HMDB32346 #<Reference:0x000055ce300baf78> dry pungent strawberry sweet