1.0 2012-01-20 01:22:45 UTC 2025-11-19 03:00:09 UTC FDB030003 Paeonol A polyphenol metabolite detected in biological fluids [PhenolExplorer] C9H10O3 166.1739 166.062994186 1-(2-hydroxy-4-methoxyphenyl)ethan-1-one paeonol 552-41-0 COC1=CC=C(C(C)=O)C(O)=C1 InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3 UILPJVPSNHJFIK-UHFFFAOYSA-N belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Alkyl-phenylketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetophenones Alkyl aryl ethers Anisoles Aryl alkyl ketones Benzoyl derivatives Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Organic oxides Phenoxy compounds Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetophenone Alkyl aryl ether Alkyl-phenylketone Anisole Aromatic homomonocyclic compound Aryl alkyl ketone Benzenoid Benzoyl Ether Hydrocarbon derivative Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxide Phenol Phenol ether Phenoxy compound Vinylogous acid methoxybenzene phenols logp 1.60 ALOGPS logs -1.75 ALOGPS solubility 2.98e+00 g/l ALOGPS logp 1.72 ChemAxon pka_strongest_acidic 10.05 ChemAxon pka_strongest_basic -4 ChemAxon iupac 1-(2-hydroxy-4-methoxyphenyl)ethan-1-one ChemAxon average_mass 166.1739 ChemAxon mono_mass 166.062994186 ChemAxon smiles COC1=CC=C(C(C)=O)C(O)=C1 ChemAxon formula C9H10O3 ChemAxon inchi InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3 ChemAxon inchikey UILPJVPSNHJFIK-UHFFFAOYSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 44.9 ChemAxon polarizability 16.92 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5990 Specdb::CMs 122115 Specdb::CMs 953956 Specdb::CMs 953957 Specdb::NmrOneD 229955 Specdb::NmrOneD 229956 Specdb::NmrOneD 229957 Specdb::NmrOneD 229958 Specdb::NmrOneD 229959 Specdb::NmrOneD 229960 Specdb::NmrOneD 229961 Specdb::NmrOneD 229962 Specdb::NmrOneD 229963 Specdb::NmrOneD 229964 Specdb::NmrOneD 229965 Specdb::NmrOneD 229966 Specdb::NmrOneD 229967 Specdb::NmrOneD 229968 Specdb::NmrOneD 229969 Specdb::NmrOneD 229970 Specdb::NmrOneD 229971 Specdb::NmrOneD 229972 Specdb::NmrOneD 229973 Specdb::NmrOneD 229974 Specdb::MsMs 241438 Specdb::MsMs 241439 Specdb::MsMs 241440 Specdb::MsMs 243493 Specdb::MsMs 243494 Specdb::MsMs 243495 Specdb::MsMs 2226268 Specdb::MsMs 2228454 Specdb::MsMs 2244142 Specdb::MsMs 2245967 Specdb::MsMs 2247974 Specdb::MsMs 2252255 Specdb::MsMs 2254224 Specdb::MsMs 2254290 Specdb::MsMs 2256283 Specdb::MsMs 2256349 Specdb::MsMs 2258222 Specdb::MsMs 2258410 Specdb::MsMs 2260182