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Molecule
2-Methyl-2-Adamantanol
CAS: 702-98-7 · C11H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 702-98-7
- Molecular Formula
- C11H18O
- Molecular Mass
- 166.26 g/mol
Identifiers
CAS Registry Number
702-98-7
SMILES
CC1(O)C2CC3CC(C2)CC1C3
InChI Key
JKOZWMQUOWYZAB-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Methyl-2-Adamantanol Systematic Name
- Tricyclo[3.3.1.13,7]decan-2-ol, 2-methyl- Synonym
- 2-Adamantanol, 2-methyl- Synonym
- 2-Methyltricyclo[3.3.1.13,7]decan-2-ol Synonym
- 2-Methyl-2-adamantanol Synonym
- 2-Hydroxy-2-methyladamantane Synonym
- NSC 193482 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.26 g/mol | CAS Common Chemistry |
| 166.26399999999998 g/mol | RDKit | |
| 166.264 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 |
| 2.1935 | RDKit | |
| Molar Refractivity | 47.668800000000026 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 166.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 166.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H18O.
