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1-Phenylcyclohexanol
CAS: 1589-60-2 | C12H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1589-60-2
Molecular Formula:
C12H16O
Molecular Mass:
176.26 g/mol
Names and Synonyms:
1-Phenylcyclohexanol
Cyclohexanol, 1-phenyl-
1-Phenylcyclohexanol
1-Phenylcyclohexan-1-ol
NSC 21999
Identifiers:
SMILES:
OC1(c2ccccc2)CCCCC1
InChI:
InChI=1S/C12H16O/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8,13H,2,5-6,9-10H2
Key Properties
Boiling Point
151 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
63.5 °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 | 151 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | OC1(C=2C=CC=CC2)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8,13H,2,5-6,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DTTDXHDYTWQDCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63.5 °C | CAS Common Chemistry |
| Name | 1-Phenylcyclohexanol | 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 | 2.838300000000001 | RDKit |
| Molar Refractivity | 53.423800000000035 | RDKit |
