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Molecule
1-Adamantanol
CAS: 768-95-6 · C10H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 768-95-6
- Molecular Formula
- C10H16O
- Molecular Mass
- 152.24 g/mol
Identifiers
CAS Registry Number
768-95-6
SMILES
OC12CC3CC(CC(C3)C1)C2
InChI Key
VLLNJDMHDJRNFK-UHFFFAOYSA-N
InChI
InChI=1S/C10H16O/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,11H,1-6H2
Names and Synonyms
- 1-Adamantanol Synonym
- Tricyclo[3.3.1.13,7]decan-1-ol Synonym
- 1-Adamantanol Synonym
- 1-Hydroxyadamantane Synonym
- 1-Adamantyl alcohol Synonym
- NSC 108837 Synonym
- NSC 91633 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.24 g/mol | CAS Common Chemistry |
| 152.23699999999997 g/mol | RDKit | |
| 152.237 g/mol | RDKit | |
| Canonical SMILES | OC12CC3CC(CC(C3)C1)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,11H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VLLNJDMHDJRNFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 282 °C | CAS Common Chemistry |
| Name | 1-Adamantanol | 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 | 1.9475 | RDKit |
| Molar Refractivity | 43.121800000000015 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 152.120115132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 152.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16O.
