1.0 2010-04-08 22:06:13 UTC 2025-11-18 22:56:01 UTC FDB004380 1,4-Diacetylbenzene 1,4-diacetylbenzene 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. 1,4-diacetylbenzene is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 1,4-diacetylbenzene can be found in tea, which makes 1,4-diacetylbenzene a potential biomarker for the consumption of this food product. 1, 4-Diacetylbenzene 1,1-(1,4-phenylene)bis-ethanone 1,1'-(1,4-phenylene)diethanone 1,4-Diacetylbenzene Alpha-methylhydrocinnamic acid Benzene, p-diacetyl- Benzene, p-diacetyl- (8CI) Ethanone, 1,1'-(1,4-phenylene)bis- P-acetyl acetophenone P-acetylacetophenone P-diacetylbenzene C10H10O2 162.1852 162.068079564 1-(4-acetylphenyl)ethan-1-one P-acetylacetophenone CC(=O)C1=CC=C(C=C1)C(C)=O InChI=1S/C10H10O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H,1-2H3 SKBBQSLSGRSQAJ-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 Aryl alkyl ketones Benzoyl derivatives Hydrocarbon derivatives Organic oxides Acetophenone Alkyl-phenylketone Aromatic homomonocyclic compound Aryl alkyl ketone Benzenoid Benzoyl Hydrocarbon derivative Monocyclic benzene moiety Organic oxide logp 1.76 ALOGPS logs -2.55 ALOGPS solubility 4.60e-01 g/l ALOGPS melting_point 111-113 oC logp 1.09 ChemAxon pka_strongest_acidic 15.54 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 1-(4-acetylphenyl)ethan-1-one ChemAxon average_mass 162.1852 ChemAxon mono_mass 162.068079564 ChemAxon smiles CC(=O)C1=CC=C(C=C1)C(C)=O ChemAxon formula C10H10O2 ChemAxon inchi InChI=1S/C10H10O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H,1-2H3 ChemAxon inchikey SKBBQSLSGRSQAJ-UHFFFAOYSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 46.86 ChemAxon polarizability 17.4 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 42975 Specdb::MsMs 42976 Specdb::MsMs 42977 Specdb::MsMs 115389 Specdb::MsMs 115390 Specdb::MsMs 115391 Specdb::MsMs 3600329 Specdb::MsMs 3600330 Specdb::MsMs 3600331 Specdb::MsMs 3600332 Specdb::MsMs 3600333 Specdb::MsMs 3600334 Black tea Type 1 Blackberry Type 1 specific Rubus Evergreen blackberry Type 1 specific Rubus laciniatus Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442