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3,3,5-Trimethylcyclohexanol
CAS: 116-02-9 | C9H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116-02-9
Molecular Formula:
C9H18O
Molecular Mass:
142.24 g/mol
Names and Synonyms:
3,3,5-Trimethylcyclohexanol
Cyclohexanol, 3,3,5-trimethyl-
3,3,5-Trimethylcyclohexanol
Cyclonol
1-Methyl-3-dimethyl-cyclohexanol-5
3,5,5-Trimethylcyclohexanol
NSC 4008
Identifiers:
SMILES:
CC1CC(O)CC(C)(C)C1
InChI:
InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3
Key Properties
Boiling Point
198 °C
CAS Common Chemistry
Melting Point
37.0 °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 | 142.24 g/mol | CAS Common Chemistry |
| 142.24199999999996 g/mol | RDKit | |
| 142.135765196 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.878 g/cm3 @ Temp: 40 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3,3,5-Trimethylcyclohexanol | CAS Common Chemistry |
| Boiling Point | 198 °C | CAS Common Chemistry |
| Canonical SMILES | OC1CC(C)CC(C)(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BRRVXFOKWJKTGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37.0 °C | CAS Common Chemistry |
| Name | 3,3,5-Trimethylcyclohexanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.1935000000000002 | RDKit |
| Molar Refractivity | 42.80280000000001 | RDKit |
