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Molecule
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
Identifiers
CAS Registry Number
119-42-6
SMILES
Oc1ccccc1C1CCCCC1
InChI Key
MVRPPTGLVPEMPI-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Cyclohexylphenol Systematic Name
- Phenol, 2-cyclohexyl- Synonym
- Phenol, o-cyclohexyl- Synonym
- 2-Cyclohexylphenol Synonym
- o-Cyclohexylphenol Synonym
- NSC 6093 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.26 g/mol | CAS Common Chemistry |
| 176.25899999999993 g/mol | RDKit | |
| 176.259 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 |
| 3.4399 | RDKit | |
| Molar Refractivity | 53.932800000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 176.120115132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 176.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O.
