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2,6-Bis(1,1-Dimethylethyl)-4-Methylcyclohexanol
CAS: 163119-16-2 | C15H30O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
163119-16-2
Molecular Formula:
C15H30O
Molecular Mass:
226.40 g/mol
Names and Synonyms:
2,6-Bis(1,1-Dimethylethyl)-4-Methylcyclohexanol
Cyclohexanol, 2,6-bis(1,1-dimethylethyl)-4-methyl-
2,6-Bis(1,1-dimethylethyl)-4-methylcyclohexanol
2,6-Di-tert-butyl-4-methylcyclohexanol
2,6-Di-tert-butyl-4-methylcyclohexan-1-ol
2,6-Ditert-butyl-4-methylcyclohexan-1-ol
2,6-Bis-tert-butyl-4-methylcyclohexanol
Identifiers:
SMILES:
CC1CC(C(C)(C)C)C(O)C(C(C)(C)C)C1
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
Key Properties
Boiling Point
135-140 °C @ Press: 14 Torr
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 | 226.40 g/mol | CAS Common Chemistry |
| 226.40399999999997 g/mol | RDKit | |
| 226.22966558 g/mol | RDKit | |
| Boiling Point | 135-140 °C @ Press: 14 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 70.29480000000007 | RDKit |
