1.0 2010-04-08 22:05:46 UTC 2015-07-20 21:54:30 UTC FDB003374 4-(Methylthio)-2-butanone Flavouring ingredient 2-Butanone, 4-(methylthio)- 4-(Methylthio)-2-butanone, 8CI 4-(Methylthio)butan-2-one 4-Methylthio-2-butanone FEMA 3375 C5H10OS 118.197 118.045235632 4-(methylsulfanyl)butan-2-one 4-(methylsulfanyl)butan-2-one 34047-39-7 CSCCC(C)=O InChI=1S/C5H10OS/c1-5(6)3-4-7-2/h3-4H2,1-2H3 DRGHCRKOWMAZAO-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 1.33 ALOGPS logs -1.26 ALOGPS solubility 6.44e+00 g/l ALOGPS logp 1.16 ChemAxon pka_strongest_acidic 19.23 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac 4-(methylsulfanyl)butan-2-one ChemAxon average_mass 118.197 ChemAxon mono_mass 118.045235632 ChemAxon smiles CSCCC(C)=O ChemAxon formula C5H10OS ChemAxon inchi InChI=1S/C5H10OS/c1-5(6)3-4-7-2/h3-4H2,1-2H3 ChemAxon inchikey DRGHCRKOWMAZAO-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 33.28 ChemAxon polarizability 13.29 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16969 Specdb::CMs 173160 Specdb::MsIr 4346 Specdb::MsIr 4347 Specdb::NmrOneD 163449 Specdb::NmrOneD 163450 Specdb::NmrOneD 163451 Specdb::NmrOneD 163452 Specdb::NmrOneD 163453 Specdb::NmrOneD 163454 Specdb::NmrOneD 163455 Specdb::NmrOneD 163456 Specdb::NmrOneD 163457 Specdb::NmrOneD 163458 Specdb::NmrOneD 163459 Specdb::NmrOneD 163460 Specdb::NmrOneD 163461 Specdb::NmrOneD 163462 Specdb::NmrOneD 163463 Specdb::NmrOneD 163464 Specdb::NmrOneD 163465 Specdb::NmrOneD 163466 Specdb::NmrOneD 163467 Specdb::NmrOneD 163468 Specdb::MsMs 83724 Specdb::MsMs 83725 Specdb::MsMs 83726 Specdb::MsMs 145392 Specdb::MsMs 145393 Specdb::MsMs 145394 Specdb::MsMs 2797451 Specdb::MsMs 2797452 Specdb::MsMs 2797453 Specdb::MsMs 2881985 Specdb::MsMs 2881986 Specdb::MsMs 2881987 HMDB31316 #<Reference:0x000055ce32b36838> earthy fruit potato sulfurous sweet tomato vegetable