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Molecule
Cyclohexylethanol
CAS: 4442-79-9 · C8H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4442-79-9
- Molecular Formula
- C8H16O
- Molecular Mass
- 128.22 g/mol
Identifiers
CAS Registry Number
4442-79-9
SMILES
OCCC1CCCCC1
InChI Key
QJQZRLXDLORINA-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O/c9-7-6-8-4-2-1-3-5-8/h8-9H,1-7H2
Names and Synonyms
- Cyclohexylethanol Common Name
- Cyclohexaneethanol Synonym
- β-Cyclohexylethyl alcohol Synonym
- 2-Cyclohexylethanol Synonym
- Cyclohexylethyl alcohol Synonym
- Cyclohexylethanol Synonym
- 2-Cyclohexyl-1-ethanol Synonym
- NSC 30157 Synonym
- 2-Cyclohexaneethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.22 g/mol | CAS Common Chemistry |
| 128.215 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9165 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 208 °C | CAS Common Chemistry |
| Canonical SMILES | OCCC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O/c9-7-6-8-4-2-1-3-5-8/h8-9H,1-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QJQZRLXDLORINA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -20 °C | CAS Common Chemistry |
| Name | Cyclohexylethanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.9491 | RDKit |
| Molar Refractivity | 38.2778 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 128.120115132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
External Resources
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Quick conversion
MW = 128.22 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O.
