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Molecule
1,3-Diacetylbenzene
CAS: 6781-42-6 · C10H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6781-42-6
- Molecular Formula
- C10H10O2
- Molecular Mass
- 162.19 g/mol
Identifiers
CAS Registry Number
6781-42-6
SMILES
CC(=O)c1cccc(C(C)=O)c1
InChI Key
VCHOFVSNWYPAEF-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O2/c1-7(11)9-4-3-5-10(6-9)8(2)12/h3-6H,1-2H3
Names and Synonyms
- 1,3-Diacetylbenzene Synonym
- Ethanone, 1,1′-(1,3-phenylene)bis- Synonym
- Benzene, m-diacetyl- Synonym
- 1,1′-(1,3-Phenylene)bis[ethanone] Synonym
- m-Diacetylbenzene Synonym
- 1,3-Diacetylbenzene Synonym
- 1,3-Bis(1-oxoethyl)benzene Synonym
- 2,6-Diacetylbenzene Synonym
- 3-Acetylacetophenone Synonym
- 1-(3-Acetylphenyl)ethanone Synonym
- m-Acetylacetophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.19 g/mol | CAS Common Chemistry |
| 162.18799999999996 g/mol | RDKit | |
| 162.188 g/mol | RDKit | |
| Boiling Point | 152 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=CC(=C1)C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O2/c1-7(11)9-4-3-5-10(6-9)8(2)12/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VCHOFVSNWYPAEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32 °C | CAS Common Chemistry |
| Name | 1,3-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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
