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Molecule
1,4-Diacetylbenzene
CAS: 1009-61-6 · C10H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1009-61-6
- Molecular Formula
- C10H10O2
- Molecular Mass
- 162.19 g/mol
Identifiers
CAS Registry Number
1009-61-6
SMILES
CC(=O)c1ccc(C(C)=O)cc1
InChI Key
SKBBQSLSGRSQAJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H,1-2H3
Names and Synonyms
- 1,4-Diacetylbenzene Systematic Name
- Ethanone, 1,1′-(1,4-phenylene)bis- Synonym
- Benzene, p-diacetyl- Synonym
- 1,1′-(1,4-Phenylene)bis[ethanone] Synonym
- p-Diacetylbenzene Synonym
- 1,4-Diacetylbenzene Synonym
- p-Acetylacetophenone Synonym
- 4′-Acetylacetophenone Synonym
- NSC 295548 Synonym
- 1,1′-(1,4-Phenylene)bis(ethan-1-one) Synonym
- 1,1′-(1,4-Phenylene)diethanone Synonym
- 1-(4-Acetylphenyl)ethanone Synonym
- 1-(4-Acetylphenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.19 g/mol | CAS Common Chemistry |
| 162.188 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SKBBQSLSGRSQAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111-113 °C | CAS Common Chemistry |
| Name | 1,4-Diacetylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.0918 | RDKit |
| Molar Refractivity | 46.45100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 162.06807956 g/mol | RDKit |
| Boiling Point | 115-120 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 162.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O2.
