1.0 2010-04-08 22:12:30 UTC 2015-07-20 23:30:42 UTC FDB016539 4-(Methylthio)butanal Flavouring ingredient 4-(methylthio)-Butanal 4-(Methylthio)butanal 4-(Methylthio)butyraldehyde Butanal, 4-(methylthio)- FEMA 3414 Gamma-(methylmercapto)butyraldehyde Gamma-(methylthio)butyraldehyde C5H10OS 118.197 118.045235632 4-(methylsulfanyl)butanal 4-(methylsulfanyl)butanal 42919-64-2 CSCCCC=O InChI=1S/C5H10OS/c1-7-5-3-2-4-6/h4H,2-3,5H2,1H3 RZBUXNXJKZHGLL-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 1.37 ALOGPS logs -1.43 ALOGPS solubility 4.41e+00 g/l ALOGPS logp 0.96 ChemAxon pka_strongest_acidic 14.87 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac 4-(methylsulfanyl)butanal ChemAxon average_mass 118.197 ChemAxon mono_mass 118.045235632 ChemAxon smiles CSCCCC=O ChemAxon formula C5H10OS ChemAxon inchi InChI=1S/C5H10OS/c1-7-5-3-2-4-6/h4H,2-3,5H2,1H3 ChemAxon inchikey RZBUXNXJKZHGLL-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 33.55 ChemAxon polarizability 13.36 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9598 Specdb::CMs 160650 Specdb::MsIr 7536 Specdb::MsIr 7537 Specdb::MsMs 100692 Specdb::MsMs 100693 Specdb::MsMs 100694 Specdb::MsMs 166113 Specdb::MsMs 166114 Specdb::MsMs 166115 Specdb::MsMs 2356158 Specdb::MsMs 2356159 Specdb::MsMs 2356160 Specdb::MsMs 2609052 Specdb::MsMs 2609053 Specdb::MsMs 2609054 Specdb::NmrOneD 141270 Specdb::NmrOneD 141271 Specdb::NmrOneD 141272 Specdb::NmrOneD 141273 Specdb::NmrOneD 141274 Specdb::NmrOneD 141275 Specdb::NmrOneD 141276 Specdb::NmrOneD 141277 Specdb::NmrOneD 141278 Specdb::NmrOneD 141279 Specdb::NmrOneD 141280 Specdb::NmrOneD 141281 Specdb::NmrOneD 141282 Specdb::NmrOneD 141283 Specdb::NmrOneD 141284 Specdb::NmrOneD 141285 Specdb::NmrOneD 141286 Specdb::NmrOneD 141287 Specdb::NmrOneD 141288 Specdb::NmrOneD 141289 HMDB37474 #<Reference:0x000055ce3348ede0> cabbage garlic