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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 Weight:
148.16099999999997 g/mol
Names and Synonyms:
1-Phenyl-1,2-Propanedione
Benzoylacetyl
3-Phenyl-2,3-propanedione
Methylphenylglyoxal
Benzoyl methyl ketone
Acetylbenzoyl
Pyruvophenone
1-Phenyl-1,2-propanedione
1,2-Propanedione, 1-phenyl-
3-Oxo-3-phenylpropan-2-one
1-Phenyl-2-oxopropan-1-one
NSC 7643
2-Oxopropiophenone
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.16099999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.14 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4583000000000002 | RDKit |
| molecular_mass | 148.16 g/mol | Legacy Database |
| density | 1.11 g/cm³ | Legacy Database |
| cas-boiling-point | 222 °C None | Legacy Database |
| cas-canonical-smile | O=C(C=1C=CC=CC1)C(=O)C None | Legacy Database |
| cas-density | 1.1083 g/cm3 @ Temp: 9.6 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BVQVLAIMHVDZEL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <20 °C None | Legacy Database |
| cas-name | 1-Phenyl-1,2-propanedione None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.45350000000002 | RDKit |
