1.0 2010-04-08 22:15:43 UTC 2015-07-21 06:53:19 UTC FDB021461 3-(Methylthio)butanal Flavouring ingredient 3-(Methylthio)butanal FEMA 3374 C5H10OS 118.197 118.045235632 3-(methylsulfanyl)butanal 3-(methylsulfanyl)butanal 16630-52-7 CSC(C)CC=O InChI=1S/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3 NCBDFIPMWRKPDU-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 1.45 ALOGPS logs -1.48 ALOGPS solubility 3.92e+00 g/l ALOGPS logp 0.99 ChemAxon pka_strongest_acidic 14.73 ChemAxon pka_strongest_basic -7 ChemAxon iupac 3-(methylsulfanyl)butanal ChemAxon average_mass 118.197 ChemAxon mono_mass 118.045235632 ChemAxon smiles CSC(C)CC=O ChemAxon formula C5H10OS ChemAxon inchi InChI=1S/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3 ChemAxon inchikey NCBDFIPMWRKPDU-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 33.27 ChemAxon polarizability 12.87 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 9265 Specdb::MsIr 9266 Specdb::MsMs 84249 Specdb::MsMs 84250 Specdb::MsMs 84251 Specdb::MsMs 146043 Specdb::MsMs 146044 Specdb::MsMs 146045 Specdb::MsMs 2310114 Specdb::MsMs 2310115 Specdb::MsMs 2310116 Specdb::MsMs 2655437 Specdb::MsMs 2655438 Specdb::MsMs 2655439 Specdb::CMs 20105 Specdb::CMs 170334 Specdb::NmrOneD 47002 Specdb::NmrOneD 47003 Specdb::NmrOneD 47004 Specdb::NmrOneD 47005 Specdb::NmrOneD 47006 Specdb::NmrOneD 47007 Specdb::NmrOneD 47008 Specdb::NmrOneD 47009 Specdb::NmrOneD 47010 Specdb::NmrOneD 47011 Specdb::NmrOneD 47012 Specdb::NmrOneD 47013 Specdb::NmrOneD 47014 Specdb::NmrOneD 47015 Specdb::NmrOneD 47016 Specdb::NmrOneD 47017 Specdb::NmrOneD 47018 Specdb::NmrOneD 47019 Specdb::NmrOneD 47020 Specdb::NmrOneD 47021 HMDB41491 #<Reference:0x000055ce30ebafb0> buchu chip green musk potato