1.0 2010-04-08 22:12:16 UTC 2015-07-20 23:26:19 UTC FDB016162 2-(Methylthiomethyl)-3-phenyl-2-propenal Flavouring ingredient 2-((Methylthio)methyl)-3-phenyl-2-propenal 2-(Methylthiomethyl)-3-phenylpropenal 2-Propenal, 2-((methylthio)methyl)-3-phenyl- Alpha-benzylidenemethional C11H12OS 192.277 192.060885696 (2E)-2-[(methylsulfanyl)methyl]-3-phenylprop-2-enal (2E)-2-[(methylsulfanyl)methyl]-3-phenylprop-2-enal 65887-08-3 CSC\C(C=O)=C\C1=CC=CC=C1 InChI=1S/C11H12OS/c1-13-9-11(8-12)7-10-5-3-2-4-6-10/h2-8H,9H2,1H3/b11-7+ QJDHQEQDIWDMOT-YRNVUSSQSA-N belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. Cinnamaldehydes Organic compounds Phenylpropanoids and polyketides Cinnamaldehydes Aromatic homomonocyclic compounds Aldehydes Benzene and substituted derivatives Dialkylthioethers Enals Hydrocarbon derivatives Organic oxides Sulfenyl compounds Aldehyde Alpha,beta-unsaturated aldehyde Aromatic homomonocyclic compound Benzenoid Carbonyl group Cinnamaldehyde Dialkylthioether Enal Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Organosulfur compound Sulfenyl compound Thioether logp 2.42 ALOGPS logs -3.44 ALOGPS solubility 7.04e-02 g/l ALOGPS logp 2.73 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac (2E)-2-[(methylsulfanyl)methyl]-3-phenylprop-2-enal ChemAxon average_mass 192.277 ChemAxon mono_mass 192.060885696 ChemAxon smiles CSC\C(C=O)=C\C1=CC=CC=C1 ChemAxon formula C11H12OS ChemAxon inchi InChI=1S/C11H12OS/c1-13-9-11(8-12)7-10-5-3-2-4-6-10/h2-8H,9H2,1H3/b11-7+ ChemAxon inchikey QJDHQEQDIWDMOT-YRNVUSSQSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 58.95 ChemAxon polarizability 21.4 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24659 Specdb::CMs 160075 Specdb::MsMs 320605 Specdb::MsMs 320606 Specdb::MsMs 320607 Specdb::MsMs 368014 Specdb::MsMs 368015 Specdb::MsMs 368016 Specdb::MsMs 2296097 Specdb::MsMs 2296098 Specdb::MsMs 2296099 Specdb::MsMs 2643012 Specdb::MsMs 2643013 Specdb::MsMs 2643014 Specdb::MsIr 7430 Specdb::MsIr 7431 HMDB37166 #<Reference:0x000055ce325d5b00> bean broccoli green weedy