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1-Phenyl-1,2-Propanedione
CAS: 579-07-7 | C9H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
579-07-7
Molecular Formula:
C9H8O2
Molecular Mass:
148.16 g/mol
Names and Synonyms:
1-Phenyl-1,2-Propanedione
1,2-Propanedione, 1-phenyl-
1-Phenyl-1,2-propanedione
Pyruvophenone
Acetylbenzoyl
Benzoyl methyl ketone
Methylphenylglyoxal
3-Phenyl-2,3-propanedione
Benzoylacetyl
2-Oxopropiophenone
NSC 7643
1-Phenyl-2-oxopropan-1-one
3-Oxo-3-phenylpropan-2-one
Identifiers:
SMILES:
CC(=O)C(=O)c1ccccc1
InChI:
InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
Key Properties
Boiling Point
222 °C
CAS Common Chemistry
Melting Point
<20 °C
CAS Common Chemistry
Density
1.11 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 | 148.16 g/mol | CAS Common Chemistry |
| 148.16099999999997 g/mol | RDKit | |
| 148.052429496 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1083 g/cm3 @ Temp: 9.6 °C | CAS Common Chemistry | |
| Boiling Point | 222 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BVQVLAIMHVDZEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <20 °C | CAS Common Chemistry |
| Name | 1-Phenyl-1,2-propanedione | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.4583000000000002 | RDKit |
| Molar Refractivity | 41.45350000000002 | RDKit |
