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Molecule
1-Phenyl-1,2-Propanedione
CAS: 579-07-7 · C9H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 579-07-7
- Molecular Formula
- C9H8O2
- Molecular Mass
- 148.16 g/mol
Identifiers
CAS Registry Number
579-07-7
SMILES
CC(=O)C(=O)c1ccccc1
InChI Key
BVQVLAIMHVDZEL-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
Names and Synonyms
- 1-Phenyl-1,2-Propanedione Systematic Name
- 1,2-Propanedione, 1-phenyl- Synonym
- 1-Phenyl-1,2-propanedione Synonym
- Pyruvophenone Synonym
- Acetylbenzoyl Synonym
- Benzoyl methyl ketone Synonym
- Methylphenylglyoxal Synonym
- 3-Phenyl-2,3-propanedione Synonym
- Benzoylacetyl Synonym
- 2-Oxopropiophenone Synonym
- NSC 7643 Synonym
- 1-Phenyl-2-oxopropan-1-one Synonym
- 3-Oxo-3-phenylpropan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.16 g/mol | CAS Common Chemistry |
| 148.16099999999997 g/mol | RDKit | |
| 148.161 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1083 g/cm3 @ 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 |
| 1.4583 | RDKit | |
| Molar Refractivity | 41.45350000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 148.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
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| 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 = 148.16 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O2.
