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Tricyclo[3.3.1.13,7]Decane-1-Ethanol
CAS: 6240-11-5 | C12H20O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6240-11-5
Molecular Formula:
C12H20O
Molecular Mass:
180.29 g/mol
Names and Synonyms:
Tricyclo[3.3.1.13,7]Decane-1-Ethanol
Tricyclo[3.3.1.13,7]decane-1-ethanol
1-Adamantaneethanol
1-(2-Hydroxyethyl)adamantane
2-(1-Adamantyl)ethanol
1-Adamantylethanol
2-(1-Adamantyl)ethyl alcohol
2-(1-Adamantyl)-1-ethanol
2-(Adamantan-1-yl)ethanol
2-(Adamantan-1-yl)ethan-1-ol
Identifiers:
SMILES:
OCCC12CC3CC(CC(C3)C1)C2
InChI:
InChI=1S/C12H20O/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11,13H,1-8H2
Key Properties
Melting Point
76 °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 |
| 180.29099999999997 g/mol | RDKit | |
| 180.15141526 g/mol | RDKit | |
| Canonical SMILES | OCCC12CC3CC(CC(C3)C1)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H20O/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11,13H,1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZBIDZPHRNBZTLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76 °C | CAS Common Chemistry |
| Name | Tricyclo[3.3.1.13,7]decane-1-ethanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.5852000000000004 | RDKit |
| Molar Refractivity | 52.30780000000004 | RDKit |
