1.0 2010-04-08 22:05:10 UTC 2025-11-18 22:33:58 UTC FDB001950 Angelical Angelical, also known as 7-methoxy-2-oxo-2h-1-benzopyran-6-carboxaldehyde or 6-formyl-7-methoxycoumarin, 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). Angelical is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Angelical can be found in sweet orange, which makes angelical a potential biomarker for the consumption of this food product. 2H-1-Benzopyran-6-carboxaldehyde, 7-methoxy-2-oxo- 6-Formyl-7-methoxy-2H-1-benzopyran-2-one 6-Formyl-7-methoxycoumarin 7-Methoxy-2-oxo-2H-1-benzopyran-6-carboxaldehyde Angelical Crenulatin Crenulatin? C11H8O4 204.1788 204.042258744 7-methoxy-2-oxo-2H-chromene-6-carbaldehyde 7-methoxy-2-oxochromene-6-carbaldehyde 4444-74-0 COC1=CC2=C(C=CC(=O)O2)C=C1C=O InChI=1S/C11H8O4/c1-14-9-5-10-7(4-8(9)6-12)2-3-11(13)15-10/h2-6H,1H3 JZYCZVLVWUCHTP-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 Aryl-aldehydes Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives 1-benzopyran Aldehyde Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Aryl-aldehyde Benzenoid Benzopyran Coumarin Ether Heteroaromatic compound Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone logp 1.43 ALOGPS logs -2.83 ALOGPS solubility 2.99e-01 g/l ALOGPS melting_point Mp 256-257° logp 1.34 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 7-methoxy-2-oxo-2H-chromene-6-carbaldehyde ChemAxon average_mass 204.1788 ChemAxon mono_mass 204.042258744 ChemAxon smiles COC1=CC2=C(C=CC(=O)O2)C=C1C=O ChemAxon formula C11H8O4 ChemAxon inchi InChI=1S/C11H8O4/c1-14-9-5-10-7(4-8(9)6-12)2-3-11(13)15-10/h2-6H,1H3 ChemAxon inchikey JZYCZVLVWUCHTP-UHFFFAOYSA-N ChemAxon polar_surface_area 52.6 ChemAxon refractivity 54.6 ChemAxon polarizability 19.59 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 62550 Specdb::MsMs 62551 Specdb::MsMs 62552 Specdb::MsMs 119298 Specdb::MsMs 119299 Specdb::MsMs 119300 Specdb::MsMs 3599041 Specdb::MsMs 3599042 Specdb::MsMs 3599043 Specdb::MsMs 3599044 Specdb::MsMs 3599045 Specdb::MsMs 3599046 Sweet orange Type 1 specific Citrus sinensis 2711 6.0 6.0 6.0 mg/100 g