Back to Search
Molecule
2-Phenylcyclohexanone
CAS: 1444-65-1 · C12H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1444-65-1
- Molecular Formula
- C12H14O
- Molecular Mass
- 174.24 g/mol
Identifiers
CAS Registry Number
1444-65-1
SMILES
O=C1CCCCC1c1ccccc1
InChI Key
DRLVMOAWNVOSPE-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
Names and Synonyms
- 2-Phenylcyclohexanone Systematic Name
- Cyclohexanone, 2-phenyl- Synonym
- 2-Phenylcyclohexanone Synonym
- α-Phenylcyclohexanone Synonym
- 2-Phenyl-1-cyclohexanone Synonym
- (±)-2-Phenylcyclohexanone Synonym
- NSC 22252 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.24 g/mol | CAS Common Chemistry |
| 174.24300000000002 g/mol | RDKit | |
| 174.243 g/mol | RDKit | |
| Boiling Point | 155-160 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1CCCCC1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DRLVMOAWNVOSPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63 °C | CAS Common Chemistry |
| Name | 2-Phenylcyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.9133000000000013 | RDKit |
| 2.9133 | RDKit | |
| 2.77 | chempirical lib | |
| Molar Refractivity | 52.65800000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 174.104465068 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
Convert
Quick conversion
MW = 174.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O.
