1.0 2010-04-08 22:12:37 UTC 2015-07-20 23:32:03 UTC FDB016733 Methyl 4-(methylthio)butyrate Flavouring ingredient FEMA 3412 Methyl 4-(methylsulfanyl)butanoate Methyl 4-(methylthio)butyrate C6H12O2S 148.223 148.055800318 methyl 4-(methylsulfanyl)butanoate methyl 4-(methylsulfanyl)butanoate 53053-51-3 COC(=O)CCCSC InChI=1S/C6H12O2S/c1-8-6(7)4-3-5-9-2/h3-5H2,1-2H3 HQDLZISNHUMXEA-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 1.18 ALOGPS logs -1.60 ALOGPS solubility 3.74e+00 g/l ALOGPS logp 1.27 ChemAxon pka_strongest_basic -7 ChemAxon iupac methyl 4-(methylsulfanyl)butanoate ChemAxon average_mass 148.223 ChemAxon mono_mass 148.055800318 ChemAxon smiles COC(=O)CCCSC ChemAxon formula C6H12O2S ChemAxon inchi InChI=1S/C6H12O2S/c1-8-6(7)4-3-5-9-2/h3-5H2,1-2H3 ChemAxon inchikey HQDLZISNHUMXEA-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 39.25 ChemAxon polarizability 16.47 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7555 Specdb::MsIr 7556 Specdb::CMs 14588 Specdb::CMs 149434 Specdb::NmrOneD 22402 Specdb::NmrOneD 22403 Specdb::NmrOneD 22404 Specdb::NmrOneD 22405 Specdb::NmrOneD 22406 Specdb::NmrOneD 22407 Specdb::NmrOneD 22408 Specdb::NmrOneD 22409 Specdb::NmrOneD 22410 Specdb::NmrOneD 22411 Specdb::NmrOneD 22412 Specdb::NmrOneD 22413 Specdb::NmrOneD 22414 Specdb::NmrOneD 22415 Specdb::NmrOneD 22416 Specdb::NmrOneD 22417 Specdb::NmrOneD 22418 Specdb::NmrOneD 22419 Specdb::NmrOneD 22420 Specdb::NmrOneD 22421 Specdb::MsMs 66969 Specdb::MsMs 66970 Specdb::MsMs 66971 Specdb::MsMs 124680 Specdb::MsMs 124681 Specdb::MsMs 124682 Specdb::MsMs 2763727 Specdb::MsMs 2763728 Specdb::MsMs 2763729 Specdb::MsMs 2942608 Specdb::MsMs 2942609 Specdb::MsMs 2942610 HMDB37619 #<Reference:0x0000561271c5fc18> cabbage cheese fruity pineapple sulfury