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4-Phenylcyclohexanone
CAS: 4894-75-1 | C12H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4894-75-1
Molecular Formula:
C12H14O
Molecular Mass:
174.24 g/mol
Names and Synonyms:
4-Phenylcyclohexanone
Cyclohexanone, 4-phenyl-
4-Phenylcyclohexanone
NSC 28473
4-Phenyl-1-cyclohexanone
Identifiers:
SMILES:
O=C1CCC(c2ccccc2)CC1
InChI:
InChI=1S/C12H14O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2
Key Properties
Boiling Point
158-160 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
78-81 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.24 g/mol | CAS Common Chemistry |
| 174.24299999999997 g/mol | RDKit | |
| 174.104465068 g/mol | RDKit | |
| Boiling Point | 158-160 °C @ Press: 12 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 52.65800000000004 | RDKit |
