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2-Tert-Butylcyclohexanol
CAS: 13491-79-7 | C10H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13491-79-7
Molecular Formula:
C10H20O
Molecular Mass:
156.27 g/mol
Names and Synonyms:
2-Tert-Butylcyclohexanol
Cyclohexanol, 2-(1,1-dimethylethyl)-
Cyclohexanol, 2-tert-butyl-
2-(1,1-Dimethylethyl)cyclohexanol
2-tert-Butylcyclohexanol
2-(tert-Butyl)cyclohexan-1-ol
Identifiers:
SMILES:
CC(C)(C)C1CCCCC1O
InChI:
InChI=1S/C10H20O/c1-10(2,3)8-6-4-5-7-9(8)11/h8-9,11H,4-7H2,1-3H3
Key Properties
Melting Point
45 °C
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 | 156.27 g/mol | CAS Common Chemistry |
| 156.269 g/mol | RDKit | |
| 156.15141526 g/mol | RDKit | |
| Canonical SMILES | OC1CCCCC1C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H20O/c1-10(2,3)8-6-4-5-7-9(8)11/h8-9,11H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DLTWBMHADAJAAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45 °C | CAS Common Chemistry |
| Name | 2-tert-Butylcyclohexanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.583600000000001 | RDKit |
| Molar Refractivity | 47.41980000000002 | RDKit |
