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Molecule
2,6-Bis(1,1-Dimethylethyl)-4-Methylcyclohexanol
CAS: 163119-16-2 · C15H30O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 163119-16-2
- Molecular Formula
- C15H30O
- Molecular Mass
- 226.40 g/mol
Identifiers
CAS Registry Number
163119-16-2
SMILES
CC1CC(C(C)(C)C)C(O)C(C(C)(C)C)C1
InChI Key
OIXQKWDQCODZGF-UHFFFAOYSA-N
InChI
InChI=1S/C15H30O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h10-13,16H,8-9H2,1-7H3
Names and Synonyms
- 2,6-Bis(1,1-Dimethylethyl)-4-Methylcyclohexanol Synonym
- Cyclohexanol, 2,6-bis(1,1-dimethylethyl)-4-methyl- Synonym
- 2,6-Bis(1,1-dimethylethyl)-4-methylcyclohexanol Synonym
- 2,6-Di-tert-butyl-4-methylcyclohexanol Synonym
- 2,6-Di-tert-butyl-4-methylcyclohexan-1-ol Synonym
- 2,6-Ditert-butyl-4-methylcyclohexan-1-ol Synonym
- 2,6-Bis-tert-butyl-4-methylcyclohexanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.40 g/mol | CAS Common Chemistry |
| 226.40399999999997 g/mol | RDKit | |
| 226.404 g/mol | RDKit | |
| Canonical SMILES | OC1C(CC(C)CC1C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H30O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h10-13,16H,8-9H2,1-7H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OIXQKWDQCODZGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Bis(1,1-dimethylethyl)-4-methylcyclohexanol | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 4.101800000000003 | RDKit |
| 4.1018 | RDKit | |
| Molar Refractivity | 70.29480000000007 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 226.22966558 g/mol | RDKit |
| Boiling Point | 135-140 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 226.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H30O.
