1.0 2010-04-08 22:11:36 UTC 2015-07-20 23:13:57 UTC FDB015031 3,5,5-Trimethyl-1,2-cyclohexanedione Flavouring ingredient. Present in alfalfa extract, red clover extract and burley tobacco 1,2-Cyclohexanedione, 3,5,5-trimethyl- 2-Hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one, 9CI Benzil-related compound, 52 C9H14O2 154.2063 154.099379692 3,5,5-trimethylcyclohexane-1,2-dione 3,5,5-trimethylcyclohexane-1,2-dione 57696-89-6 CC1=C(O)C(=O)CC(C)(C)C1 InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h11H,4-5H2,1-3H3 DWGZTTFGUFHAJX-UHFFFAOYSA-N belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Cyclic ketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic homomonocyclic compounds Hydrocarbon derivatives Organic oxides Aliphatic homomonocyclic compound Cyclic ketone Hydrocarbon derivative Organic oxide melting_point Mp 89-91° logp 2.46 ChemAxon pka_strongest_acidic 17.37 ChemAxon pka_strongest_basic -8.6 ChemAxon iupac 3,5,5-trimethylcyclohexane-1,2-dione ChemAxon average_mass 154.2063 ChemAxon mono_mass 154.099379692 ChemAxon smiles CC1=C(O)C(=O)CC(C)(C)C1 ChemAxon formula C9H14O2 ChemAxon inchi InChI=1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h11H,4-5H2,1-3H3 ChemAxon inchikey DWGZTTFGUFHAJX-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 42.59 ChemAxon polarizability 16.99 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon HMDB36239 #<Reference:0x000055ce31f55bb8>