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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
Names and Synonyms:
Benzoylacetone
1,3-Butanedione, 1-phenyl-
1-Phenyl-1,3-butanedione
Acetoacetophenone
Benzoylacetone
Acetylbenzoylmethane
2-Propanone, benzoyl-
2-Acetylacetophenone
1-Methyl-3-phenyl-1,3-propanedione
1-Benzoyl-2-propanone
α-Acetylacetophenone
4-Phenyl-2,4-butanedione
NSC 100655
NSC 4015
NSC 404283
NSC 405722
NSC 405723
NSC 405724
NSC 83580
NSC 83581
NSC 87898
NSC 88942
NSC 97232
NSC 97233
1-Phenylbutan-1,3-dione
4-Oxo-4-phenylbutan-2-one
1-Phenylbutane-1,3-dione
Identifiers:
SMILES:
CC(=O)CC(=O)c1ccccc1
InChI:
InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
Key Properties
Boiling Point
261.5 °C
CAS Common Chemistry
Melting Point
56 °C
CAS Common Chemistry
Density
1.06 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.19 g/mol | CAS Common Chemistry |
| 162.188 g/mol | RDKit | |
| 162.06807956 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0560 g/cm3 @ Temp: 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 | RDKit |
