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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 Weight:
142.24199999999996 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
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 |
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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 | 142.24199999999996 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 142.135765196 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 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 | 2.1935000000000002 | RDKit |
molecular_mass | 142.24 g/mol | Legacy Database |
density | 0.88 g/cm³ | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/3,3,5-Trimethylcyclohexanol None | Legacy Database |
cas-boiling-point | 198 °C None | Legacy Database |
cas-canonical-smile | OC1CC(C)CC(C)(C)C1 None | Legacy Database |
cas-density | 0.878 g/cm3 @ Temp: 40 °C None | Legacy Database |
cas-inchi | InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3 None | Legacy Database |
cas-inchi-key | InChIKey=BRRVXFOKWJKTGG-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 37.0 °C None | Legacy Database |
cas-name | 3,3,5-Trimethylcyclohexanol None | Legacy Database |
wikipedia-name | 3,3,5-Trimethylcyclohexanol None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 42.80280000000001 | RDKit |