1.0 2010-04-08 22:06:13 UTC 2025-11-18 22:56:03 UTC FDB004389 2,6,6-Trimethylcyclohex-2-en-1,4-dione 2,6,6-trimethyl-2-cyclohexene-1,4-dione, also known as ketoisophorone, is a member of the class of compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 2,6,6-trimethyl-2-cyclohexene-1,4-dione is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 2,6,6-trimethyl-2-cyclohexene-1,4-dione is a sweet, leaf, and musty tasting compound found in herbs and spices and tea, which makes 2,6,6-trimethyl-2-cyclohexene-1,4-dione a potential biomarker for the consumption of these food products. 2,6,6-trimethyl-2-cyclohexene-1,4-dione exists in all eukaryotes, ranging from yeast to humans. C9H12O2 152.1904 152.083729628 2,6,6-trimethylcyclohex-2-ene-1,4-dione 2,6,6-trimethylcyclohex-2-ene-1,4-dione 1125-21-9 CC1=CC(=O)CC(C)(C)C1=O InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3 AYJXHIDNNLJQDT-UHFFFAOYSA-N belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Cyclohexenones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic homomonocyclic compounds Hydrocarbon derivatives Organic oxides Aliphatic homomonocyclic compound Cyclohexenone Hydrocarbon derivative Organic oxide logp 1.51 ALOGPS logs -1.24 ALOGPS solubility 8.73e+00 g/l ALOGPS logp 2.16 ChemAxon pka_strongest_acidic 18.85 ChemAxon pka_strongest_basic -6.4 ChemAxon iupac 2,6,6-trimethylcyclohex-2-ene-1,4-dione ChemAxon average_mass 152.1904 ChemAxon mono_mass 152.083729628 ChemAxon smiles CC1=CC(=O)CC(C)(C)C1=O ChemAxon formula C9H12O2 ChemAxon inchi InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3 ChemAxon inchikey AYJXHIDNNLJQDT-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 43.39 ChemAxon polarizability 16.33 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 3202 Specdb::CMs 146386 Specdb::MsIr 8795 Specdb::MsIr 8796 Specdb::MsMs 11831 Specdb::MsMs 11832 Specdb::MsMs 11833 Specdb::MsMs 18503 Specdb::MsMs 18504 Specdb::MsMs 18505 Specdb::MsMs 2355975 Specdb::MsMs 2355976 Specdb::MsMs 2355977 Specdb::MsMs 2607096 Specdb::MsMs 2607097 Specdb::MsMs 2607098 Specdb::NmrOneD 39082 Specdb::NmrOneD 39083 Specdb::NmrOneD 39084 Specdb::NmrOneD 39085 Specdb::NmrOneD 39086 Specdb::NmrOneD 39087 Specdb::NmrOneD 39088 Specdb::NmrOneD 39089 Specdb::NmrOneD 39090 Specdb::NmrOneD 39091 Specdb::NmrOneD 39092 Specdb::NmrOneD 39093 Specdb::NmrOneD 39094 Specdb::NmrOneD 39095 Specdb::NmrOneD 39096 Specdb::NmrOneD 39097 Specdb::NmrOneD 39098 Specdb::NmrOneD 39099 Specdb::NmrOneD 39100 Specdb::NmrOneD 39101 HMDB0040216 Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442