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5-Hydroxy-2-Adamantanone
CAS: 20098-14-0 | C10H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20098-14-0
Molecular Formula:
C10H14O2
Molecular Mass:
166.22 g/mol
Names and Synonyms:
5-Hydroxy-2-Adamantanone
Tricyclo[3.3.1.13,7]decan-2-one, 5-hydroxy-
2-Adamantanone, 5-hydroxy-
Tricyclo[3.3.1.13,7]decanone, 5-hydroxy-
5-Hydroxytricyclo[3.3.1.13,7]decan-2-one
5-Hydroxy-2-adamantanone
4-Oxo-1-adamantanol
5-Hydroxyadamantanone
1-Hydroxy-4-adamantanone
1-Hydroxy-4-ketoadamantane
Kemantane
Idramantone
Kemantan
Identifiers:
SMILES:
O=C1C2CC3CC1CC(O)(C3)C2
InChI:
InChI=1S/C10H14O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12H,1-5H2
Key Properties
Melting Point
318 °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 | 166.22 g/mol | CAS Common Chemistry |
| 166.21999999999997 g/mol | RDKit | |
| 166.099379688 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 | RDKit |
