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Cyclohexanol
CAS: 108-93-0 | C6H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-93-0
Molecular Formula:
C6H12O
Molecular Weight:
100.161 g/mol
Names and Synonyms:
Cyclohexanol
Cyclohexanol
Adronal
Anol
Cyclohexyl alcohol
Hexahydrophenol
Hexalin
Hydroxycyclohexane
Naxol
Phenol, hexahydro-
Adronol
Hexalin (alcohol)
1-Cyclohexanol
NSC 403656
NSC 54711
Identifiers:
SMILES:
OC1CCCCC1
InChI:
InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 100.16 g/mol | Legacy Database |
| LogP | 1.3114 | RDKit |
| density | 0.96 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Cyclohexanol None | Legacy Database |
| cas-boiling-point | 161.08 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | OC1CCCCC1 None | Legacy Database |
| cas-density | 0.9624 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=HPXRVTGHNJAIIH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 25.4 °C None | Legacy Database |
| cas-name | Cyclohexanol None | Legacy Database |
| wikipedia-name | Cyclohexanol None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.161 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.091799999999985 | RDKit |
