Back to Search
Molecule
Benzoylacetone
CAS: 93-91-4 · C10H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 93-91-4
- Molecular Formula
- C10H10O2
- Molecular Mass
- 162.19 g/mol
Identifiers
CAS Registry Number
93-91-4
SMILES
CC(=O)CC(=O)c1ccccc1
InChI Key
CVBUKMMMRLOKQR-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
Names and Synonyms
- Benzoylacetone Synonym
- 1,3-Butanedione, 1-phenyl- Synonym
- 1-Phenyl-1,3-butanedione Synonym
- Acetoacetophenone Synonym
- Benzoylacetone Synonym
- Acetylbenzoylmethane Synonym
- 2-Propanone, benzoyl- Synonym
- 2-Acetylacetophenone Synonym
- 1-Methyl-3-phenyl-1,3-propanedione Synonym
- 1-Benzoyl-2-propanone Synonym
- α-Acetylacetophenone Synonym
- 4-Phenyl-2,4-butanedione Synonym
- NSC 100655 Synonym
- NSC 4015 Synonym
- NSC 404283 Synonym
- NSC 405722 Synonym
- NSC 405723 Synonym
- NSC 405724 Synonym
- NSC 83580 Synonym
- NSC 83581 Synonym
- NSC 87898 Synonym
- NSC 88942 Synonym
- NSC 97232 Synonym
- NSC 97233 Synonym
- 1-Phenylbutan-1,3-dione Synonym
- 4-Oxo-4-phenylbutan-2-one Synonym
- 1-Phenylbutane-1,3-dione 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 | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0560 g/cm3 @ 77.8 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzoylacetone | CAS Common Chemistry |
| Boiling Point | 261.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CVBUKMMMRLOKQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C | CAS Common Chemistry |
| Name | Benzoylacetone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.8484 | RDKit |
| Molar Refractivity | 46.070500000000024 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
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 162.19 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O2.
