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4-Tert-Butylcyclohexanol
CAS: 98-52-2 | C10H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-52-2
Molecular Formula:
C10H20O
Molecular Mass:
156.27 g/mol
Names and Synonyms:
4-Tert-Butylcyclohexanol
Cyclohexanol, 4-(1,1-dimethylethyl)-
Cyclohexanol, 4-tert-butyl-
4-(1,1-Dimethylethyl)cyclohexanol
4-tert-Butylcyclohexanol
NSC 404197
4-tert-Butyl-1-cyclohexanol
Identifiers:
SMILES:
CC(C)(C)C1CCC(O)CC1
InChI:
InChI=1S/C10H20O/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9,11H,4-7H2,1-3H3
Key Properties
Boiling Point
119-129 °C @ Press: 29 Torr
CAS Common Chemistry
Melting Point
82 °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 |
| 156.26899999999995 g/mol | RDKit | |
| 156.15141526 g/mol | RDKit | |
| Boiling Point | 119-129 °C @ Press: 29 Torr | CAS Common Chemistry |
| Canonical SMILES | OC1CCC(CC1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H20O/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9,11H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CCOQPGVQAWPUPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82 °C | CAS Common Chemistry |
| Name | 4-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 | 2.5836000000000006 | RDKit |
| Molar Refractivity | 47.41980000000002 | RDKit |
