1.0 2010-04-08 22:11:37 UTC 2015-07-20 23:14:03 UTC FDB015037 4-(4-Methylphenyl)-2-butanone Flavouring ingredient 2-Butanone, 4-(4-methylphenyl)- 2-Butanone, 4-p-tolyl- 4-(4-Tolyl)-2-butanone 4-(p-Tolyl)-2-butanone 4-p-Tolyl-2-butanone FEMA 3074 Methylbenzylacetone, p- P-Methylbenzylacetone C11H14O 162.2283 162.10446507 4-(4-methylphenyl)butan-2-one tolbutone 7774-79-0 CC(=O)CCC1=CC=C(C)C=C1 InChI=1S/C11H14O/c1-9-3-6-11(7-4-9)8-5-10(2)12/h3-4,6-7H,5,8H2,1-2H3 BUIRDOGDCJQFDA-UHFFFAOYSA-N belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. Toluenes Organic compounds Benzenoids Benzene and substituted derivatives Toluenes Aromatic homomonocyclic compounds Hydrocarbon derivatives Ketones Organic oxides Aromatic homomonocyclic compound Carbonyl group Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Toluene logp 2.47 ALOGPS logs -3.35 ALOGPS solubility 7.16e-02 g/l ALOGPS logp 2.9 ChemAxon pka_strongest_acidic 19.59 ChemAxon pka_strongest_basic -7.3 ChemAxon iupac 4-(4-methylphenyl)butan-2-one ChemAxon average_mass 162.2283 ChemAxon mono_mass 162.10446507 ChemAxon smiles CC(=O)CCC1=CC=C(C)C=C1 ChemAxon formula C11H14O ChemAxon inchi InChI=1S/C11H14O/c1-9-3-6-11(7-4-9)8-5-10(2)12/h3-4,6-7H,5,8H2,1-2H3 ChemAxon inchikey BUIRDOGDCJQFDA-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 50.56 ChemAxon polarizability 19.24 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17337 Specdb::CMs 160013 Specdb::MsIr 7164 Specdb::MsIr 7165 Specdb::MsMs 95670 Specdb::MsMs 95671 Specdb::MsMs 95672 Specdb::MsMs 159984 Specdb::MsMs 159985 Specdb::MsMs 159986 Specdb::MsMs 2432401 Specdb::MsMs 2432402 Specdb::MsMs 2432403 Specdb::MsMs 2503754 Specdb::MsMs 2503755 Specdb::MsMs 2503756 HMDB36183 #<Reference:0x000055ce3222b518> floral fruity gardenia plum raspberry very sweet