1.0 2010-04-08 22:07:39 UTC 2025-11-18 23:05:00 UTC FDB007536 3-Oxo-alpha-lonone 3-oxo-alpha-lonone is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 3-oxo-alpha-lonone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 3-oxo-alpha-lonone can be found in common grape, which makes 3-oxo-alpha-lonone a potential biomarker for the consumption of this food product. ALPHA-3-OXO-IONONE C13H18O2 206.2808 206.13067982 3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one 3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one CC(=O)\C=C\C1C(C)=CC(=O)CC1(C)C InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,12H,8H2,1-4H3/b6-5+ MLYOGKJJENFVJN-AATRIKPKSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic homomonocyclic compounds Acryloyl compounds Cyclohexenones Enones Hydrocarbon derivatives Organic oxides Acryloyl-group Aliphatic homomonocyclic compound Alpha,beta-unsaturated ketone Carbonyl group Cyclic ketone Cyclofarsesane sesquiterpenoid Cyclohexenone Enone Hydrocarbon derivative Ionone derivative Ketone Megastigmane sesquiterpenoid Organic oxide Organic oxygen compound Organooxygen compound Sesquiterpenoid logp 2.16 ALOGPS logs -2.95 ALOGPS solubility 2.30e-01 g/l ALOGPS logp 2.5 ChemAxon pka_strongest_acidic 19.34 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac 3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one ChemAxon average_mass 206.2808 ChemAxon mono_mass 206.13067982 ChemAxon smiles CC(=O)\C=C\C1C(C)=CC(=O)CC1(C)C ChemAxon formula C13H18O2 ChemAxon inchi InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,12H,8H2,1-4H3/b6-5+ ChemAxon inchikey MLYOGKJJENFVJN-AATRIKPKSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 62.71 ChemAxon polarizability 23.24 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 88830 Specdb::MsMs 88831 Specdb::MsMs 88832 Specdb::MsMs 151635 Specdb::MsMs 151636 Specdb::MsMs 151637 Specdb::MsMs 3604109 Specdb::MsMs 3604110 Specdb::MsMs 3604111 Specdb::MsMs 3604112 Specdb::MsMs 3604113 Specdb::MsMs 3604114 Common grape Type 1 specific Vitis vinifera 29760