1,3-Diacetylbenzene
PubChem CID: 23229
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| Compound Synonyms | 1,3-DIACETYLBENZENE, 6781-42-6, 1,1'-(1,3-phenylene)diethanone, m-Diacetylbenzene, 1-(3-acetylphenyl)ethanone, Ethanone, 1,1'-(1,3-phenylene)bis-, M-acetylacetophenone, Benzene-1,3-bis(acetyl), MFCD00008740, m-Acetyl acetophenone, 1-(3-Acetylphenyl)ethan-1-one, m-diacetyl benzene, meta-diacetylbenzene, EINECS 229-842-9, 1,3-Diacetylbenzene, 97%, SCHEMBL279656, 3-CH3CO-C6H4-COCH3, DTXSID80218060, AKOS004900787, CS-W017931, Ethanone,1,1'-(1,3-phenylene)bis-, FD15446, CS-11495, SY022506, D2617, NS00010798, InChI=1/C10H10O2/c1-7(11)9-4-3-5-10(6-9)8(2)12/h3-6H,1-2H |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Description | 1,3-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. 1,3-diacetylbenzene is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 1,3-diacetylbenzene can be found in tea, which makes 1,3-diacetylbenzene a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 176.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3-acetylphenyl)ethanone |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C10H10O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCHOFVSNWYPAEF-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1,1'-(1,3-phenylene)diethanone, 1,3-Diacetylbenzene, Benzene-1,3-bis(acetyl), Ethanone, 1,1'-(1,3-phenylene)bis-, M-acetyl acetophenone, M-diacetylbenzene |
| Compound Name | 1,3-Diacetylbenzene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 162.068 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 162.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 162.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9844655999999996 |
| Inchi | InChI=1S/C10H10O2/c1-7(11)9-4-3-5-10(6-9)8(2)12/h3-6H,1-2H3 |
| Smiles | CC(=O)C1=CC(=CC=C1)C(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all