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2-Cyclohexylphenol
CAS: 119-42-6 | C12H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119-42-6
Molecular Formula:
C12H16O
Molecular Mass:
176.26 g/mol
Names and Synonyms:
2-Cyclohexylphenol
Phenol, 2-cyclohexyl-
Phenol, o-cyclohexyl-
2-Cyclohexylphenol
o-Cyclohexylphenol
NSC 6093
Identifiers:
SMILES:
Oc1ccccc1C1CCCCC1
InChI:
InChI=1S/C12H16O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4-5,8-10,13H,1-3,6-7H2
Key Properties
Boiling Point
150-151 °C
CAS Common Chemistry
Melting Point
66-67 °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 | 176.26 g/mol | CAS Common Chemistry |
| 176.25899999999993 g/mol | RDKit | |
| 176.120115132 g/mol | RDKit | |
| Boiling Point | 150-151 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C=CC=CC1C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4-5,8-10,13H,1-3,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MVRPPTGLVPEMPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66-67 °C | CAS Common Chemistry |
| Name | 2-Cyclohexylphenol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.4399000000000015 | RDKit |
| Molar Refractivity | 53.932800000000036 | RDKit |
