Back to Search
Molecule
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
Identifiers
CAS Registry Number
707-37-9
SMILES
CC12CC3CC(C)(C1)CC(O)(C3)C2
InChI Key
LBWCITVBZLTEKW-UHFFFAOYSA-N
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
Names and Synonyms
- 1-Hydroxy-3,5-Dimethyladamantane Systematic Name
- Tricyclo[3.3.1.13,7]decan-1-ol, 3,5-dimethyl- Synonym
- 1-Adamantanol, 3,5-dimethyl- Synonym
- 3,5-Dimethyltricyclo[3.3.1.13,7]decan-1-ol Synonym
- 3,5-Dimethyl-1-adamantanol Synonym
- 1-Hydroxy-3,5-dimethyladamantane Synonym
- 1,3-Dimethyl-5-hydroxyadamantane Synonym
- 3,5-Dimethyl-1-hydroxyadamantane Synonym
- 1,3-Dimethyl-5-adamantanol Synonym
- NSC 102294 Synonym
- 5,7-Dimethyl-3-adamantanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.29 g/mol | CAS Common Chemistry |
| 180.291 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 |
| 2.7277 | RDKit | |
| Molar Refractivity | 52.35580000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 180.15141526 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 180.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H20O.
