1.0 2010-04-08 22:14:39 UTC 2019-11-26 03:17:58 UTC FDB019880 (Methylthio)acetone Present in roasted sesame seed oil, cooked beef liver and acid hydrolysed soy protein. Flavouring agent. (Methylthio)acetone is found in fats and oils, pulses, and animal foods. (Methylthio)acetone, 8CI 1-(Methylthio)-2-propanone, 9CI 1-methylsulfanyl-propan-2-one 1-methylthio-2-propanone 2-Thia-4-pentanone FEMA 3882 C4H8OS 104.171 104.029585568 1-(methylsulfanyl)propan-2-one 1-(methylsulfanyl)propan-2-one 14109-72-9 CSCC(C)=O InChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3 UKFADLGENFFWHR-UHFFFAOYSA-N belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Dialkylthioethers Hydrocarbon derivatives Organic oxides Sulfenyl compounds Aliphatic acyclic compound Dialkylthioether Hydrocarbon derivative Ketone Organic oxide Organosulfur compound Sulfenyl compound Thioether logp 1.08 ALOGPS logs -0.78 ALOGPS solubility 1.75e+01 g/l ALOGPS logp 0.72 ChemAxon pka_strongest_acidic 18.72 ChemAxon pka_strongest_basic -7.5 ChemAxon iupac 1-(methylsulfanyl)propan-2-one ChemAxon average_mass 104.171 ChemAxon mono_mass 104.029585568 ChemAxon smiles CSCC(C)=O ChemAxon formula C4H8OS ChemAxon inchi InChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3 ChemAxon inchikey UKFADLGENFFWHR-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 28.68 ChemAxon polarizability 11.23 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25327 Specdb::CMs 154992 Specdb::MsIr 8721 Specdb::MsIr 8722 Specdb::NmrOneD 38722 Specdb::NmrOneD 38723 Specdb::NmrOneD 38724 Specdb::NmrOneD 38725 Specdb::NmrOneD 38726 Specdb::NmrOneD 38727 Specdb::NmrOneD 38728 Specdb::NmrOneD 38729 Specdb::NmrOneD 38730 Specdb::NmrOneD 38731 Specdb::NmrOneD 38732 Specdb::NmrOneD 38733 Specdb::NmrOneD 38734 Specdb::NmrOneD 38735 Specdb::NmrOneD 38736 Specdb::NmrOneD 38737 Specdb::NmrOneD 38738 Specdb::NmrOneD 38739 Specdb::NmrOneD 38740 Specdb::NmrOneD 38741 Specdb::MsMs 70950 Specdb::MsMs 70951 Specdb::MsMs 70952 Specdb::MsMs 129522 Specdb::MsMs 129523 Specdb::MsMs 129524 Specdb::MsMs 2450938 Specdb::MsMs 2450939 Specdb::MsMs 2450940 Specdb::MsMs 2487252 Specdb::MsMs 2487253 Specdb::MsMs 2487254 HMDB40170 #<Reference:0x000055ce33536ea0> Fats and oils Unknown generic Pulses Unknown generic melon