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1-Hydroxy-3,5-Dimethyladamantane
CAS: 707-37-9 | C12H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
707-37-9
Molecular Formula:
C12H20O
Molecular Mass:
180.29 g/mol
Names and Synonyms:
1-Hydroxy-3,5-Dimethyladamantane
Tricyclo[3.3.1.13,7]decan-1-ol, 3,5-dimethyl-
1-Adamantanol, 3,5-dimethyl-
3,5-Dimethyltricyclo[3.3.1.13,7]decan-1-ol
3,5-Dimethyl-1-adamantanol
1-Hydroxy-3,5-dimethyladamantane
1,3-Dimethyl-5-hydroxyadamantane
3,5-Dimethyl-1-hydroxyadamantane
1,3-Dimethyl-5-adamantanol
NSC 102294
5,7-Dimethyl-3-adamantanol
Identifiers:
SMILES:
CC12CC3CC(C)(C1)CC(O)(C3)C2
InChI:
InChI=1S/C12H20O/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9,13H,3-8H2,1-2H3
Key Properties
Melting Point
94 °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 | 180.29 g/mol | CAS Common Chemistry |
| 180.291 g/mol | RDKit | |
| 180.15141526 g/mol | RDKit | |
| Canonical SMILES | OC12CC3CC(C)(C1)CC(C)(C3)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H20O/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9,13H,3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LBWCITVBZLTEKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94 °C | CAS Common Chemistry |
| Name | 1-Hydroxy-3,5-dimethyladamantane | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.7277000000000013 | RDKit |
| Molar Refractivity | 52.35580000000004 | RDKit |
