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2-Methyl-2-Adamantanol
CAS: 702-98-7 | C11H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
702-98-7
Molecular Formula:
C11H18O
Molecular Mass:
166.26 g/mol
Names and Synonyms:
2-Methyl-2-Adamantanol
Tricyclo[3.3.1.13,7]decan-2-ol, 2-methyl-
2-Adamantanol, 2-methyl-
2-Methyltricyclo[3.3.1.13,7]decan-2-ol
2-Methyl-2-adamantanol
2-Hydroxy-2-methyladamantane
NSC 193482
Identifiers:
SMILES:
CC1(O)C2CC3CC(C2)CC1C3
InChI:
InChI=1S/C11H18O/c1-11(12)9-3-7-2-8(5-9)6-10(11)4-7/h7-10,12H,2-6H2,1H3
Key Properties
Melting Point
214.7-216.5 °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 | 166.26 g/mol | CAS Common Chemistry |
| 166.26399999999998 g/mol | RDKit | |
| 166.135765196 g/mol | RDKit | |
| Canonical SMILES | OC1(C)C2CC3CC(C2)CC1C3 | CAS Common Chemistry |
| InChI | InChI=1S/C11H18O/c1-11(12)9-3-7-2-8(5-9)6-10(11)4-7/h7-10,12H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JKOZWMQUOWYZAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214.7-216.5 °C | CAS Common Chemistry |
| Name | 2-Methyl-2-adamantanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.1935000000000002 | RDKit |
| Molar Refractivity | 47.668800000000026 | RDKit |
