1.0 2010-04-08 22:08:50 UTC 2018-05-28 23:26:00 UTC FDB009848 Methyl 3-(methylthio)butanoate It is used as a food additive . C6H12O2S 148.223 148.055800318 methyl 3-(methylsulfanyl)butanoate methyl 3-(methylsulfanyl)butanoate 207983-28-6 COC(=O)CC(C)SC InChI=1S/C6H12O2S/c1-5(9-3)4-6(7)8-2/h5H,4H2,1-3H3 HJJHJUWCICDDEL-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Fatty acid methyl esters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Aliphatic acyclic compounds Carbonyl compounds Dialkylthioethers Hydrocarbon derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Sulfenyl compounds Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkylthioether Fatty acid methyl ester Hydrocarbon derivative Methyl ester Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound Sulfenyl compound Thioether logp 1.32 ALOGPS logs -1.52 ALOGPS solubility 4.46e+00 g/l ALOGPS logp 1.29 ChemAxon pka_strongest_basic -7 ChemAxon iupac methyl 3-(methylsulfanyl)butanoate ChemAxon average_mass 148.223 ChemAxon mono_mass 148.055800318 ChemAxon smiles COC(=O)CC(C)SC ChemAxon formula C6H12O2S ChemAxon inchi InChI=1S/C6H12O2S/c1-5(9-3)4-6(7)8-2/h5H,4H2,1-3H3 ChemAxon inchikey HJJHJUWCICDDEL-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 38.96 ChemAxon polarizability 15.86 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16843 Specdb::CMs 135209 Specdb::CMs 142943 Specdb::MsIr 5392 Specdb::MsIr 5393 Specdb::NmrOneD 113338 Specdb::NmrOneD 113339 Specdb::NmrOneD 113340 Specdb::NmrOneD 113341 Specdb::NmrOneD 113342 Specdb::NmrOneD 113343 Specdb::NmrOneD 113344 Specdb::NmrOneD 113345 Specdb::NmrOneD 113346 Specdb::NmrOneD 113347 Specdb::NmrOneD 113348 Specdb::NmrOneD 113349 Specdb::NmrOneD 113350 Specdb::NmrOneD 113351 Specdb::NmrOneD 113352 Specdb::NmrOneD 113353 Specdb::NmrOneD 113354 Specdb::NmrOneD 113355 Specdb::NmrOneD 113356 Specdb::NmrOneD 113357 Specdb::MsMs 69912 Specdb::MsMs 69913 Specdb::MsMs 69914 Specdb::MsMs 128292 Specdb::MsMs 128293 Specdb::MsMs 128294 Specdb::MsMs 2377247 Specdb::MsMs 2377248 Specdb::MsMs 2377249 Specdb::MsMs 2561394 Specdb::MsMs 2561395 Specdb::MsMs 2561396 HMDB32410 #<Reference:0x00007f093c178e40> cooked sweet