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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 Mass:
128.21 g/mol
Names and Synonyms:
3,5-Dimethylcyclohexanol
Cyclohexanol, 3,5-dimethyl-
3,5-Dimethylcyclohexanol
NSC 21130
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
Key Properties
Boiling Point
187 °C
CAS Common Chemistry
Melting Point
11.6 °C
CAS Common Chemistry
Density
0.88 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.21 g/mol | CAS Common Chemistry |
| 128.21499999999997 g/mol | RDKit | |
| 128.120115132 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8806 g/cm3 @ Temp: 38.90001953125 °C | CAS Common Chemistry | |
| Boiling Point | 187 °C | CAS Common Chemistry |
| Canonical SMILES | OC1CC(C)CC(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O/c1-6-3-7(2)5-8(9)4-6/h6-9H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WIYNOPYNRFPWNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 11.6 °C | CAS Common Chemistry |
| Name | 3,5-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 | RDKit |
