1.0 2016-05-25 20:58:55 UTC 2026-08-17 23:54:46 UTC Xanthoxylin SmallMolecule Xanthoxylin is an organic compound with the chemical formula C10H12O4 and an average molecular weight of 196.20 g/mol. Xanthoxylin belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This compound has been identified in three recorded sources. It is found in food, food processing, and cookware, specifically during the preparation of wort and fermentation processes for beer. Additionally, it is present in indoor air, dust, and atmospheric transport. The recorded route of exposure for this substance is inhalation. C10H12O4 196.1999 196.073558872 1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one xanthoxylin 90-24-4 COC1=CC(O)=C(C(C)=O)C(OC)=C1 InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3 FBUBVLUPUDBFME-UHFFFAOYSA-N Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetophenones Alkyl aryl ethers Anisoles Aryl alkyl ketones Benzoyl derivatives Dimethoxybenzenes Hydrocarbon derivatives 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 Dimethoxybenzene Ether Hydrocarbon derivative M-dimethoxybenzene Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxide Phenol Phenol ether Phenoxy compound Vinylogous acid Aromatic homomonocyclic compounds carboxylic ester Detected and Not Quantified logp 1.7 logp 1.69 ALOGPS logs -1.90 ALOGPS solubility 2.46e+00 g/l ALOGPS logp 1.56 ChemAxon pka_strongest_acidic 10.13 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one ChemAxon average_mass 196.1999 ChemAxon mono_mass 196.073558872 ChemAxon smiles COC1=CC(O)=C(C(C)=O)C(OC)=C1 ChemAxon formula C10H12O4 ChemAxon inchi InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3 ChemAxon inchikey FBUBVLUPUDBFME-UHFFFAOYSA-N ChemAxon polar_surface_area 55.76 ChemAxon refractivity 51.37 ChemAxon polarizability 19.71 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f722477cd18> 66654 60021