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Molecule
1-Phenylcyclohexanol
CAS: 1589-60-2 · C12H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1589-60-2
- Molecular Formula
- C12H16O
- Molecular Mass
- 176.26 g/mol
Identifiers
CAS Registry Number
1589-60-2
SMILES
OC1(c2ccccc2)CCCCC1
InChI Key
DTTDXHDYTWQDCS-UHFFFAOYSA-N
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
Names and Synonyms
- 1-Phenylcyclohexanol Synonym
- Cyclohexanol, 1-phenyl- Synonym
- 1-Phenylcyclohexanol Synonym
- 1-Phenylcyclohexan-1-ol Synonym
- NSC 21999 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 | |
| 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 |
| 2.8383 | RDKit | |
| 3.07 | chempirical lib | |
| Molar Refractivity | 53.423800000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 176.120115132 g/mol | RDKit |
| Boiling Point | 151 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
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.
