1.0 2010-04-08 22:04:35 UTC 2019-11-26 02:54:52 UTC FDB000477 1-(3,4-Dimethoxyphenyl)ethanone 1-(3,4-dimethoxyphenyl)ethanone, also known as 3',4'-dimethoxyacetophenone, is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 1-(3,4-dimethoxyphenyl)ethanone is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 1-(3,4-dimethoxyphenyl)ethanone is a sweet, floral, and woody tasting compound found in oat and tea, which makes 1-(3,4-dimethoxyphenyl)ethanone a potential biomarker for the consumption of these food products. 1-(3,4-Dimethoxyphenyl)ethan-1-one 1-(3,4-Dimethoxyphenyl)ethanone, 9CI 3,4-Dimethoxyacetophenone 3,4-Dimethoxyphenyl methyl ketone 3',4'-Dimethoxyacetophenone 3',4'-Dimethoxyacetophenone, 8CI 4'-Hydroxy-3'-methoxyacetophenone, methyl ether Acetophenone, 3',4'-dimethoxy- Acetophenone, 3',4'-dimethoxy- (8CI) Acetoveratrone Ethanone, 1-(3,4-dimethoxyphenyl)- Methyl 3,4-dimethoxyphenyl ketone C10H12O3 180.2005 180.07864425 1-(3,4-dimethoxyphenyl)ethan-1-one 1-(3,4-dimethoxyphenyl)ethanone 1131-62-0 COC1=C(OC)C=C(C=C1)C(C)=O InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3 IQZLUWLMQNGTIW-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 Acetophenones Alkyl aryl ethers Anisoles Aryl alkyl ketones Benzoyl derivatives Dimethoxybenzenes Hydrocarbon derivatives Organic oxides Phenoxy compounds Acetophenone Alkyl aryl ether Alkyl-phenylketone Anisole Aromatic homomonocyclic compound Aryl alkyl ketone Benzenoid Benzoyl Dimethoxybenzene Ether Hydrocarbon derivative Methoxybenzene Monocyclic benzene moiety O-dimethoxybenzene Organic oxide Phenol ether Phenoxy compound acetophenones dimethoxybenzene logp 1.68 ALOGPS logs -2.07 ALOGPS solubility 1.53e+00 g/l ALOGPS melting_point Mp 51° logp 1.22 ChemAxon pka_strongest_acidic 16.15 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac 1-(3,4-dimethoxyphenyl)ethan-1-one ChemAxon average_mass 180.2005 ChemAxon mono_mass 180.07864425 ChemAxon smiles COC1=C(OC)C=C(C=C1)C(C)=O ChemAxon formula C10H12O3 ChemAxon inchi InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3 ChemAxon inchikey IQZLUWLMQNGTIW-UHFFFAOYSA-N ChemAxon polar_surface_area 35.53 ChemAxon refractivity 49.39 ChemAxon polarizability 18.97 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 1679 Specdb::NmrOneD 3806 Specdb::NmrOneD 4071 Specdb::MsMs 51342 Specdb::MsMs 51343 Specdb::MsMs 51344 Specdb::MsMs 167985 Specdb::MsMs 167986 Specdb::MsMs 167987 Specdb::MsMs 3597133 Specdb::MsMs 3597134 Specdb::MsMs 3597135 Specdb::MsMs 3597136 Specdb::MsMs 3597137 Specdb::MsMs 3597138 Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Oat Type 1 specific Avena sativa 4498 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442 floral sweet woody