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3,5-Dimethylcyclohexanol
CAS: 5441-52-1 | C8H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5441-52-1
Molecular Formula:
C8H16O
Molecular Weight:
128.21499999999997 g/mol
Names and Synonyms:
3,5-Dimethylcyclohexanol
NSC 21130
3,5-Dimethylcyclohexanol
Cyclohexanol, 3,5-dimethyl-
Identifiers:
SMILES:
CC1CC(C)CC(O)C1
InChI:
InChI=1S/C8H16O/c1-6-3-7(2)5-8(9)4-6/h6-9H,3-5H2,1-2H3
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.21499999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.120115132 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.8034 | RDKit |
| molecular_mass | 128.21 g/mol | Legacy Database |
| density | 0.88 g/cm³ | Legacy Database |
| cas-boiling-point | 187 °C None | Legacy Database |
| cas-canonical-smile | OC1CC(C)CC(C)C1 None | Legacy Database |
| cas-density | 0.8806 g/cm3 @ Temp: 38.90001953125 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H16O/c1-6-3-7(2)5-8(9)4-6/h6-9H,3-5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WIYNOPYNRFPWNB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 11.6 °C None | Legacy Database |
| cas-name | 3,5-Dimethylcyclohexanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.1858 | RDKit |
