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Molecule
4-Phenylcyclohexanone
CAS: 4894-75-1 · C12H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4894-75-1
- Molecular Formula
- C12H14O
- Molecular Mass
- 174.24 g/mol
Identifiers
CAS Registry Number
4894-75-1
SMILES
O=C1CCC(c2ccccc2)CC1
InChI Key
YKAYMASDSHFOGI-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2
Names and Synonyms
- 4-Phenylcyclohexanone Synonym
- Cyclohexanone, 4-phenyl- Synonym
- 4-Phenylcyclohexanone Synonym
- NSC 28473 Synonym
- 4-Phenyl-1-cyclohexanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.24 g/mol | CAS Common Chemistry |
| 174.24299999999997 g/mol | RDKit | |
| 174.243 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC(C=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YKAYMASDSHFOGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-81 °C | CAS Common Chemistry |
| Name | 4-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 |
| Boiling Point | 158-160 °C @ 12 Torr | CAS Common Chemistry |
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 = 174.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O.
