1.0 2010-04-08 22:15:19 UTC 2015-07-21 06:48:56 UTC FDB020879 4-Mercapto-2-butanone Flavouring ingredient 1-mercaptobutan-3-one 2-Butanone, 4-mercapto- 2-Keto-4-butanethiol 2-Thiahexan-5-one FEMA 3357 C4H8OS 104.171 104.029585568 4-sulfanylbutan-2-one 4-sulfanylbutan-2-one 34619-12-0 CC(=O)CCS InChI=1S/C4H8OS/c1-4(5)2-3-6/h6H,2-3H2,1H3 LBFXPJUFQGXMJY-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 Alkylthiols Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Alkylthiol Hydrocarbon derivative Ketone Organic oxide Organosulfur compound logp 0.83 ALOGPS logs -1.14 ALOGPS solubility 7.54e+00 g/l ALOGPS logp 0.78 ChemAxon pka_strongest_acidic 10.13 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac 4-sulfanylbutan-2-one ChemAxon average_mass 104.171 ChemAxon mono_mass 104.029585568 ChemAxon smiles CC(=O)CCS ChemAxon formula C4H8OS ChemAxon inchi InChI=1S/C4H8OS/c1-4(5)2-3-6/h6H,2-3H2,1H3 ChemAxon inchikey LBFXPJUFQGXMJY-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 28.62 ChemAxon polarizability 11.26 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 9129 Specdb::MsIr 9130 Specdb::MsIr 9131 Specdb::CMs 9530 Specdb::CMs 135379 Specdb::CMs 143113 Specdb::MsMs 92337 Specdb::MsMs 92338 Specdb::MsMs 92339 Specdb::MsMs 155931 Specdb::MsMs 155932 Specdb::MsMs 155933 Specdb::MsMs 3039283 Specdb::MsMs 3039284 Specdb::MsMs 3039285 Specdb::MsMs 3100450 Specdb::MsMs 3100451 Specdb::MsMs 3100452 Specdb::NmrOneD 44502 Specdb::NmrOneD 44503 Specdb::NmrOneD 44504 Specdb::NmrOneD 44505 Specdb::NmrOneD 44506 Specdb::NmrOneD 44507 Specdb::NmrOneD 44508 Specdb::NmrOneD 44509 Specdb::NmrOneD 44510 Specdb::NmrOneD 44511 Specdb::NmrOneD 44512 Specdb::NmrOneD 44513 Specdb::NmrOneD 44514 Specdb::NmrOneD 44515 Specdb::NmrOneD 44516 Specdb::NmrOneD 44517 Specdb::NmrOneD 44518 Specdb::NmrOneD 44519 Specdb::NmrOneD 44520 Specdb::NmrOneD 44521 HMDB41015 #<Reference:0x000055ce3180e3c8> onion sulfurous