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Molecule
Phenylacetone
CAS: 103-79-7 · C9H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103-79-7
- Molecular Formula
- C9H10O
- Molecular Mass
- 134.18 g/mol
Identifiers
CAS Registry Number
103-79-7
SMILES
CC(=O)Cc1ccccc1
InChI Key
QCCDLTOVEPVEJK-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
Names and Synonyms
- Phenylacetone Synonym
- 2-Propanone, 1-phenyl- Synonym
- 2-Propanone, phenyl- Synonym
- 1-Phenyl-2-propanone Synonym
- Benzyl methyl ketone Synonym
- Methyl benzyl ketone Synonym
- Phenylacetone Synonym
- Phenyl-2-propanone Synonym
- 3-Phenyl-2-propanone Synonym
- Phenylmethyl methyl ketone Synonym
- α-Phenylacetone Synonym
- 1-Phenylacetone Synonym
- NSC 9827 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.18 g/mol | CAS Common Chemistry |
| 134.17799999999997 g/mol | RDKit | |
| 134.178 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.0044 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylacetone | CAS Common Chemistry |
| Boiling Point | 216.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QCCDLTOVEPVEJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -15 °C | CAS Common Chemistry |
| Name | Phenylacetone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.8181 | RDKit |
| 1.85 | chempirical lib | |
| Molar Refractivity | 40.82700000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 134.07316494 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
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MW = 134.18 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O.
