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Molecule
5-Hydroxy-2-Adamantanone
CAS: 20098-14-0 · C10H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20098-14-0
- Molecular Formula
- C10H14O2
- Molecular Mass
- 166.22 g/mol
Identifiers
CAS Registry Number
20098-14-0
SMILES
O=C1C2CC3CC1CC(O)(C3)C2
InChI Key
TZBDEVBNMSLVKT-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12H,1-5H2
Names and Synonyms
- 5-Hydroxy-2-Adamantanone Systematic Name
- Tricyclo[3.3.1.13,7]decan-2-one, 5-hydroxy- Synonym
- 2-Adamantanone, 5-hydroxy- Synonym
- Tricyclo[3.3.1.13,7]decanone, 5-hydroxy- Synonym
- 5-Hydroxytricyclo[3.3.1.13,7]decan-2-one Synonym
- 5-Hydroxy-2-adamantanone Synonym
- 4-Oxo-1-adamantanol Synonym
- 5-Hydroxyadamantanone Synonym
- 1-Hydroxy-4-adamantanone Synonym
- 1-Hydroxy-4-ketoadamantane Synonym
- Kemantane Synonym
- Idramantone Synonym
- Kemantan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.22 g/mol | CAS Common Chemistry |
| 166.21999999999997 g/mol | RDKit | |
| Canonical SMILES | O=C1C2CC3CC1CC(O)(C2)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TZBDEVBNMSLVKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 318 °C | CAS Common Chemistry |
| Name | 5-Hydroxy-2-adamantanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.1265 | RDKit |
| Molar Refractivity | 43.511800000000015 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 166.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 166.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O2.
