1,4-Diacetylbenzene
PubChem CID: 13888
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| Compound Synonyms | 1,4-Diacetylbenzene, 1009-61-6, 1,1'-(1,4-phenylene)diethanone, p-Acetylacetophenone, p-Diacetylbenzene, Ethanone, 1,1'-(1,4-phenylene)bis-, Benzene, p-diacetyl-, 1-(4-acetylphenyl)ethanone, 1-(4-Acetylphenyl)ethan-1-one, 4'-Acetylacetophenone, DTXSID7021657, EINECS 213-769-4, MFCD00008750, NSC 295548, DTXCID601657, 1-(4-Acetyl-phenyl)-ethanone, 1,1-(1,4-Phenylene)bis-ethanone, 1,1'-(1,4-phenylene)bis-Ethanone, NSC-295548, 4-Acetylacetophenone, pDiacetylbenzene, pAcetylacetophenone, Benzene, pdiacetyl, 1,4-diacetyl benzene, WM5GGF7BQ6, 1-(4-acetylphenyl)ethanon, Benzene, pdiacetyl (8CI), SCHEMBL50646, Benzene, p-diacetyl-(8CI), P-ACETHYL ACETOPHENONE, 1,4-Diacetylbenzene, 99%, 1-(4-acetylphenyl)-ethanone, CHEMBL3186189, ALBB-035799, Ethanone, 1,1'(1,4phenylene)bis, Ethanone,1'-(1,4-phenylene)bis-, Tox21_201219, NSC295548, AKOS003628600, FD69972, NCGC00248961-01, NCGC00258771-01, AS-61744, SY017824, CAS-1009-61-6, 1,1'-(1,4-Phenylene)bis(ethan-1-one), CS-0155100, D0066, NS00010678, Q63399973, InChI=1/C10H10O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H,1-2H, 213-769-4 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | SKBBQSLSGRSQAJ-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| Synonyms | 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 |
| Heavy Atom Count | 12.0 |
| Compound Name | 1,4-Diacetylbenzene |
| Description | 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. |
| Exact Mass | 162.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.068 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 166.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 162.18 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-acetylphenyl)ethanone |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C10H10O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H,1-2H3 |
| Smiles | CC(=O)C1=CC=C(C=C1)C(=O)C |
| Xlogp | 1.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C10H10O2 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all