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Molecule
4-Tert-Butylcyclohexanol
CAS: 98-52-2 · C10H20O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-52-2
- Molecular Formula
- C10H20O
- Molecular Mass
- 156.27 g/mol
Identifiers
CAS Registry Number
98-52-2
SMILES
CC(C)(C)C1CCC(O)CC1
InChI Key
CCOQPGVQAWPUPE-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9,11H,4-7H2,1-3H3
Names and Synonyms
- 4-Tert-Butylcyclohexanol Systematic Name
- Cyclohexanol, 4-(1,1-dimethylethyl)- Synonym
- Cyclohexanol, 4-tert-butyl- Synonym
- 4-(1,1-Dimethylethyl)cyclohexanol Synonym
- 4-tert-Butylcyclohexanol Synonym
- NSC 404197 Synonym
- 4-tert-Butyl-1-cyclohexanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.27 g/mol | CAS Common Chemistry |
| 156.26899999999995 g/mol | RDKit | |
| 156.269 g/mol | RDKit | |
| 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 |
| 2.5836 | RDKit | |
| Molar Refractivity | 47.41980000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 156.15141526 g/mol | RDKit |
| Boiling Point | 119-129 °C @ 29 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 156.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H20O.
