1.0 2010-04-08 22:07:00 UTC 2025-11-18 23:01:00 UTC FDB006151 4-Hydroxy-4-methylcyclohex-2-en-1-one Xi-4-hydroxy-4-methyl-2-cyclohexen-1-one 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. Xi-4-hydroxy-4-methyl-2-cyclohexen-1-one is soluble (in water) and a very weakly acidic compound (based on its pKa). Xi-4-hydroxy-4-methyl-2-cyclohexen-1-one can be found in herbs and spices, which makes xi-4-hydroxy-4-methyl-2-cyclohexen-1-one a potential biomarker for the consumption of this food product. C7H10O2 126.1531 126.068079564 4-hydroxy-4-methylcyclohex-2-en-1-one 4-hydroxy-4-methylcyclohex-2-en-1-one CC1(O)CCC(=O)C=C1 InChI=1S/C7H10O2/c1-7(9)4-2-6(8)3-5-7/h2,4,9H,3,5H2,1H3 YYSUJSRMFRKVGC-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 Tertiary alcohols Alcohol Aliphatic homomonocyclic compound Cyclohexenone Hydrocarbon derivative Organic oxide Tertiary alcohol logp 0.03 ALOGPS logs -0.16 ALOGPS solubility 8.63e+01 g/l ALOGPS logp 0.54 ChemAxon pka_strongest_acidic 14.63 ChemAxon pka_strongest_basic -3 ChemAxon iupac 4-hydroxy-4-methylcyclohex-2-en-1-one ChemAxon average_mass 126.1531 ChemAxon mono_mass 126.068079564 ChemAxon smiles CC1(O)CCC(=O)C=C1 ChemAxon formula C7H10O2 ChemAxon inchi InChI=1S/C7H10O2/c1-7(9)4-2-6(8)3-5-7/h2,4,9H,3,5H2,1H3 ChemAxon inchikey YYSUJSRMFRKVGC-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 35.49 ChemAxon polarizability 13.1 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19736 Specdb::CMs 43395 Specdb::CMs 171675 Specdb::MsIr 6189 Specdb::MsIr 6190 Specdb::MsIr 6191 Specdb::NmrOneD 121158 Specdb::NmrOneD 121159 Specdb::NmrOneD 121160 Specdb::NmrOneD 121161 Specdb::NmrOneD 121162 Specdb::NmrOneD 121163 Specdb::NmrOneD 121164 Specdb::NmrOneD 121165 Specdb::NmrOneD 121166 Specdb::NmrOneD 121167 Specdb::NmrOneD 121168 Specdb::NmrOneD 121169 Specdb::NmrOneD 121170 Specdb::NmrOneD 121171 Specdb::NmrOneD 121172 Specdb::NmrOneD 121173 Specdb::NmrOneD 121174 Specdb::NmrOneD 121175 Specdb::NmrOneD 121176 Specdb::NmrOneD 121177 Specdb::MsMs 64995 Specdb::MsMs 64996 Specdb::MsMs 64997 Specdb::MsMs 122298 Specdb::MsMs 122299 Specdb::MsMs 122300 Specdb::MsMs 2773907 Specdb::MsMs 2773908 Specdb::MsMs 2773909 Specdb::MsMs 2904120 Specdb::MsMs 2904121 Specdb::MsMs 2904122 HMDB0033629 Peppermint Type 1 specific Mentha X piperita 34256 0.0385 0.0385 0.0385 mg/100 g