1.0 2010-04-08 22:07:35 UTC 2025-11-18 23:04:45 UTC FDB007385 8-Methoxycoumarin 8-methoxycoumarin, also known as 8-methoxy chromen-2-one, belongs to coumarins and derivatives class of compounds. Those are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). 8-methoxycoumarin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 8-methoxycoumarin can be found in common wheat, which makes 8-methoxycoumarin a potential biomarker for the consumption of this food product. 8-methoxycoumarin is found in Herniaria glabra, Ayapana triplinervis and in species of the genus Prunus (P. mahaleb, P. pensylvanica, and P. maximowiczii) . C10H8O3 176.171 176.047344118 8-methoxy-2H-chromen-2-one 8-methoxychromen-2-one COC1=CC=CC2=C1OC(=O)C=C2 InChI=1S/C10H8O3/c1-12-8-4-2-3-7-5-6-9(11)13-10(7)8/h2-6H,1H3 ODRDTKMYQDXVGG-UHFFFAOYSA-N belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Coumarins and derivatives Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Aromatic heteropolycyclic compounds 1-benzopyrans Alkyl aryl ethers Anisoles Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives 1-benzopyran Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Coumarin Ether Heteroaromatic compound Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone logp 1.76 ALOGPS logs -2.49 ALOGPS solubility 5.70e-01 g/l ALOGPS logp 1.63 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 8-methoxy-2H-chromen-2-one ChemAxon average_mass 176.171 ChemAxon mono_mass 176.047344118 ChemAxon smiles COC1=CC=CC2=C1OC(=O)C=C2 ChemAxon formula C10H8O3 ChemAxon inchi InChI=1S/C10H8O3/c1-12-8-4-2-3-7-5-6-9(11)13-10(7)8/h2-6H,1H3 ChemAxon inchikey ODRDTKMYQDXVGG-UHFFFAOYSA-N ChemAxon polar_surface_area 35.53 ChemAxon refractivity 48.01 ChemAxon polarizability 17.25 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 79644 Specdb::MsMs 79645 Specdb::MsMs 79646 Specdb::MsMs 140292 Specdb::MsMs 140293 Specdb::MsMs 140294 Specdb::MsMs 3603971 Specdb::MsMs 3603972 Specdb::MsMs 3603973 Specdb::MsMs 3603974 Specdb::MsMs 3603975 Specdb::MsMs 3603976 Common wheat Type 1 specific Triticum aestivum 4565