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Molecule
Cyclohexylmethanol
CAS: 100-49-2 · C7H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-49-2
- Molecular Formula
- C7H14O
- Molecular Mass
- 114.19 g/mol
Identifiers
CAS Registry Number
100-49-2
SMILES
OCC1CCCCC1
InChI Key
VSSAZBXXNIABDN-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O/c8-6-7-4-2-1-3-5-7/h7-8H,1-6H2
Names and Synonyms
- Cyclohexylmethanol Common Name
- Cyclohexanemethanol Synonym
- Cyclohexanecarbinol Synonym
- Cyclohexylcarbinol Synonym
- Hexahydrobenzyl alcohol Synonym
- Cyclohexylmethanol Synonym
- (Hydroxymethyl)cyclohexane Synonym
- Cyclohexylmethyl alcohol Synonym
- NSC 5288 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.19 g/mol | CAS Common Chemistry |
| 114.18800000000002 g/mol | RDKit | |
| 114.188 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9445 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclohexylmethanol | CAS Common Chemistry |
| Boiling Point | 183 °C | CAS Common Chemistry |
| Canonical SMILES | OCC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O/c8-6-7-4-2-1-3-5-7/h7-8H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VSSAZBXXNIABDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -43 °C | CAS Common Chemistry |
| Name | Cyclohexanemethanol | CAS Common Chemistry |
| Cyclohexylmethanol | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.559 | RDKit |
| Molar Refractivity | 33.66079999999999 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Ring Count | 1 | RDKit |
| Exact Mass | 114.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 114.19 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O.
