1.0 2011-03-17 23:27:52 UTC 2025-11-19 02:39:17 UTC FDB021721 3-Oxo-alpha-ionol 3-oxo-alpha-ionol is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 3-oxo-alpha-ionol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 3-oxo-alpha-ionol is a spice tasting compound found in common grape, which makes 3-oxo-alpha-ionol a potential biomarker for the consumption of this food product. 3-oxo-alpha-ionol may be a unique S.cerevisiae (yeast) metabolite. (3S,7E,9R)-9-Hydroxy-4,7-megastigmadien-3-one 3-Oxo-a-ionol 3-Oxo-alpha-ionol 9-Hydroxy-4,7-megastigmadien-3-one C13H20O2 208.2967 208.146329884 4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one 4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one 34318-21-3 CC(O)\C=C\C1C(C)=CC(=O)CC1(C)C InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+ MDCGEAGEQVMWPE-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 Cyclohexenones Hydrocarbon derivatives Organic oxides Secondary alcohols Alcohol Aliphatic homomonocyclic compound Carbonyl group Cyclic ketone Cyclofarsesane sesquiterpenoid Cyclohexenone Hydrocarbon derivative Ionone derivative Ketone Megastigmane sesquiterpenoid Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Sesquiterpenoid logp 2.14 ALOGPS logs -2.47 ALOGPS solubility 7.10e-01 g/l ALOGPS logp 2.27 ChemAxon pka_strongest_acidic 16.91 ChemAxon pka_strongest_basic -2 ChemAxon iupac 4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one ChemAxon average_mass 208.2967 ChemAxon mono_mass 208.146329884 ChemAxon smiles CC(O)\C=C\C1C(C)=CC(=O)CC1(C)C ChemAxon formula C13H20O2 ChemAxon inchi InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-7,10,12,14H,8H2,1-4H3/b6-5+ ChemAxon inchikey MDCGEAGEQVMWPE-AATRIKPKSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 63.71 ChemAxon polarizability 23.87 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 3312 Specdb::MsMs 179892 Specdb::MsMs 179893 Specdb::MsMs 179894 Specdb::MsMs 182226 Specdb::MsMs 182227 Specdb::MsMs 182228 Specdb::MsMs 3606817 Specdb::MsMs 3606818 Specdb::MsMs 3606819 Specdb::MsMs 3606820 Specdb::MsMs 3606821 Specdb::MsMs 3606822 Blackberry Type 1 specific Rubus Common grape Type 1 specific Vitis vinifera 29760 Evergreen blackberry Type 1 specific Rubus laciniatus spice spicy