1.0 2010-04-08 22:07:58 UTC 2015-07-20 22:19:30 UTC FDB008186 4-Methyl-1-phenyl-2-pentanone Flavouring ingredient 2-Pentanone, 4-methyl-1-phenyl- 4-Methyl-1-phenylpentan-2-one Benzyl isobutyl ketone FEMA 2740 Isobutyl benzyl ketone Isopropylphenylacetone C12H16O 176.2548 176.120115134 4-methyl-1-phenylpentan-2-one 4-methyl-1-phenylpentan-2-one 5349-62-2 CC(C)CC(=O)CC1=CC=CC=C1 InChI=1S/C12H16O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 DTYGTEGDVPAKDA-UHFFFAOYSA-N belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzene and substituted derivatives Organic compounds Benzenoids Benzene and substituted derivatives Aromatic homomonocyclic compounds Hydrocarbon derivatives Ketones Organic oxides Aromatic homomonocyclic compound Carbonyl group Hydrocarbon derivative Ketone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound logp 3.05 ALOGPS logs -3.30 ALOGPS solubility 8.91e-02 g/l ALOGPS logp 3.37 ChemAxon pka_strongest_acidic 15.71 ChemAxon pka_strongest_basic -7.4 ChemAxon iupac 4-methyl-1-phenylpentan-2-one ChemAxon average_mass 176.2548 ChemAxon mono_mass 176.120115134 ChemAxon smiles CC(C)CC(=O)CC1=CC=CC=C1 ChemAxon formula C12H16O ChemAxon inchi InChI=1S/C12H16O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 ChemAxon inchikey DTYGTEGDVPAKDA-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 54.69 ChemAxon polarizability 20.83 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 4652 Specdb::MsIr 4653 Specdb::CMs 14997 Specdb::CMs 156093 Specdb::MsMs 54765 Specdb::MsMs 54766 Specdb::MsMs 54767 Specdb::MsMs 144027 Specdb::MsMs 144028 Specdb::MsMs 144029 Specdb::MsMs 2447841 Specdb::MsMs 2447842 Specdb::MsMs 2447843 Specdb::MsMs 2517714 Specdb::MsMs 2517715 Specdb::MsMs 2517716 HMDB31569 #<Reference:0x000055ce334c9f80> spice sweet woody