1.0 2010-04-08 22:12:37 UTC 2015-07-20 23:32:05 UTC FDB016735 4-Methyl-4-(methylthio)-2-pentanone Flavouring ingredient with blackcurant aroma 4-Methyl-4-(methylthio)-2-pentanone 4-Methylthio-4-methyl-2-pentanone Corps Cassis FEMA 3376 C7H14OS 146.25 146.07653576 4-methyl-4-(methylsulfanyl)pentan-2-one 4-methyl-4-(methylsulfanyl)pentan-2-one 23550-40-5 CSC(C)(C)CC(C)=O InChI=1S/C7H14OS/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3 DHANVOSHQILVNQ-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 2.30 ALOGPS logs -2.50 ALOGPS solubility 4.67e-01 g/l ALOGPS logp 1.65 ChemAxon pka_strongest_acidic 19.46 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac 4-methyl-4-(methylsulfanyl)pentan-2-one ChemAxon average_mass 146.25 ChemAxon mono_mass 146.07653576 ChemAxon smiles CSC(C)(C)CC(C)=O ChemAxon formula C7H14OS ChemAxon inchi InChI=1S/C7H14OS/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3 ChemAxon inchikey DHANVOSHQILVNQ-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 42.43 ChemAxon polarizability 16.5 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25896 Specdb::CMs 169164 Specdb::MsIr 7559 Specdb::MsIr 7560 Specdb::MsMs 83112 Specdb::MsMs 83113 Specdb::MsMs 83114 Specdb::MsMs 144633 Specdb::MsMs 144634 Specdb::MsMs 144635 Specdb::MsMs 3039092 Specdb::MsMs 3039093 Specdb::MsMs 3039094 Specdb::MsMs 3101879 Specdb::MsMs 3101880 Specdb::MsMs 3101881 HMDB37621 #<Reference:0x000055ce330c6870> blackcurrant fruity green metallic musty rooty sulfury tropical