Back to Search
Molecule
2,6-Dimethylcyclohexanol
CAS: 5337-72-4 · C8H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5337-72-4
- Molecular Formula
- C8H16O
- Molecular Mass
- 128.21 g/mol
Identifiers
CAS Registry Number
5337-72-4
SMILES
CC1CCCC(C)C1O
InChI Key
MOISVRZIQDQVPF-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O/c1-6-4-3-5-7(2)8(6)9/h6-9H,3-5H2,1-2H3
Names and Synonyms
- 2,6-Dimethylcyclohexanol Synonym
- Cyclohexanol, 2,6-dimethyl- Synonym
- 2,6-Dimethylcyclohexanol Synonym
- 2,6-Dimethyl-1-cyclohexanol Synonym
- NSC 821 Synonym
- 2,6-Dimethylcyclohexyl alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.21 g/mol | CAS Common Chemistry |
| 128.21499999999997 g/mol | RDKit | |
| 128.215 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9231 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 176 °C | CAS Common Chemistry |
| Canonical SMILES | OC1C(C)CCCC1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O/c1-6-4-3-5-7(2)8(6)9/h6-9H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MOISVRZIQDQVPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32.5 °C | CAS Common Chemistry |
| Name | 2,6-Dimethylcyclohexanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.8034 | RDKit |
| Molar Refractivity | 38.1858 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
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
Convert
Quick conversion
MW = 128.21 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O.
