1.0 2010-04-08 22:14:40 UTC 2015-07-21 06:39:55 UTC FDB019898 3-(Methylthio)hexanal Flavouring ingredient 3-(Methylthio)hexanal FEMA 3877 C7H14OS 146.25 146.07653576 3-(methylsulfanyl)hexanal 3-(methylsulfanyl)hexanal 38433-74-8 CCCC(CC=O)SC InChI=1S/C7H14OS/c1-3-4-7(9-2)5-6-8/h6-7H,3-5H2,1-2H3 VIVJHDGDCOQORO-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. Alpha-hydrogen aldehydes Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Dialkylthioethers Hydrocarbon derivatives Organic oxides Sulfenyl compounds Aliphatic acyclic compound Alpha-hydrogen aldehyde Dialkylthioether Hydrocarbon derivative Organic oxide Organosulfur compound Sulfenyl compound Thioether logp 2.61 ALOGPS logs -2.84 ALOGPS solubility 2.11e-01 g/l ALOGPS logp 1.96 ChemAxon pka_strongest_acidic 14.55 ChemAxon pka_strongest_basic -7 ChemAxon iupac 3-(methylsulfanyl)hexanal ChemAxon average_mass 146.25 ChemAxon mono_mass 146.07653576 ChemAxon smiles CCCC(CC=O)SC ChemAxon formula C7H14OS ChemAxon inchi InChI=1S/C7H14OS/c1-3-4-7(9-2)5-6-8/h6-7H,3-5H2,1-2H3 ChemAxon inchikey VIVJHDGDCOQORO-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 42.39 ChemAxon polarizability 16.92 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13230 Specdb::CMs 133589 Specdb::CMs 141323 Specdb::MsIr 8741 Specdb::MsIr 8742 Specdb::MsMs 59940 Specdb::MsMs 59941 Specdb::MsMs 59942 Specdb::MsMs 116175 Specdb::MsMs 116176 Specdb::MsMs 116177 Specdb::MsMs 2821964 Specdb::MsMs 2821965 Specdb::MsMs 2821966 Specdb::MsMs 2859703 Specdb::MsMs 2859704 Specdb::MsMs 2859705 HMDB40186 #<Reference:0x000055ce305ee030> butter grassy green