1.0 2010-04-08 22:14:23 UTC 2019-11-26 03:17:32 UTC FDB019497 S-Methyl 3-methylthiobutyrate Production by micrococaceae and coryneform bacteria isolated from cheesesand is) also in hop oil, honeydew melon, galbanum oil and (tentatively) cantaloupes. Flavouring ingredient. S-Methyl 3-methylthiobutyrate is found in milk and milk products and fruits. Butanethioic acid, 3-methyl-, S-methyl ester FEMA 3864 Methanethiol isovalerate S-methyl 3-methylbutanethioate S-Methyl 3-methylthiobutyrate S-methyl thio-3-methylbutyrate S-methyl thioisovalerate C6H12OS 132.224 132.060885696 3-methyl-1-(methylsulfanyl)butan-1-one 3-methyl-1-(methylsulfanyl)butan-1-one 23747-45-7 CSC(=O)CC(C)C InChI=1S/C6H12OS/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3 MPLWTJZAFOVXKP-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain. Fatty acyl thioesters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters Aliphatic acyclic compounds Carbonyl compounds Carbothioic S-esters Carboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Sulfenyl compounds Thioesters Aliphatic acyclic compound Carbonyl group Carbothioic s-ester Carboxylic acid derivative Fatty acyl thioester Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound Sulfenyl compound Thiocarboxylic acid ester Thiocarboxylic acid or derivatives logp 1.71 ALOGPS logs -1.80 ALOGPS solubility 2.11e+00 g/l ALOGPS logp 2.11 ChemAxon pka_strongest_basic -6 ChemAxon iupac 3-methyl-1-(methylsulfanyl)butan-1-one ChemAxon average_mass 132.224 ChemAxon mono_mass 132.060885696 ChemAxon smiles CSC(=O)CC(C)C ChemAxon formula C6H12OS ChemAxon inchi InChI=1S/C6H12OS/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3 ChemAxon inchikey MPLWTJZAFOVXKP-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 37.48 ChemAxon polarizability 14.95 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13493 Specdb::CMs 137219 Specdb::CMs 144953 Specdb::MsIr 8384 Specdb::MsIr 8385 Specdb::MsMs 101676 Specdb::MsMs 101677 Specdb::MsMs 101678 Specdb::MsMs 167331 Specdb::MsMs 167332 Specdb::MsMs 167333 Specdb::MsMs 2470383 Specdb::MsMs 2470384 Specdb::MsMs 2470385 Specdb::MsMs 2494712 Specdb::MsMs 2494713 Specdb::MsMs 2494714 Specdb::NmrOneD 36482 Specdb::NmrOneD 36483 Specdb::NmrOneD 36484 Specdb::NmrOneD 36485 Specdb::NmrOneD 36486 Specdb::NmrOneD 36487 Specdb::NmrOneD 36488 Specdb::NmrOneD 36489 Specdb::NmrOneD 36490 Specdb::NmrOneD 36491 Specdb::NmrOneD 36492 Specdb::NmrOneD 36493 Specdb::NmrOneD 36494 Specdb::NmrOneD 36495 Specdb::NmrOneD 36496 Specdb::NmrOneD 36497 Specdb::NmrOneD 36498 Specdb::NmrOneD 36499 Specdb::NmrOneD 36500 Specdb::NmrOneD 36501 HMDB39843 #<Reference:0x000055ce3043e320> Fruits Unknown generic Milk and milk products Unknown generic acrid cheese fermented mushroom ripe sharp sulfury tomato