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Tricyclo[3.3.1.13,7]Decane-1-Methanol
CAS: 770-71-8 | C11H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
770-71-8
Molecular Formula:
C11H18O
Molecular Mass:
166.26 g/mol
Names and Synonyms:
Tricyclo[3.3.1.13,7]Decane-1-Methanol
Tricyclo[3.3.1.13,7]decane-1-methanol
1-Adamantanemethanol
1-(Hydroxymethyl)adamantane
3-(Hydroxymethyl)adamantane
1-Adamantylmethanol
1-Adamantylcarbinol
(Adamantan-1-yl)methanol
Identifiers:
SMILES:
OCC12CC3CC(CC(C3)C1)C2
InChI:
InChI=1S/C11H18O/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,12H,1-7H2
Key Properties
Melting Point
115 °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 | 166.26 g/mol | CAS Common Chemistry |
| 166.26399999999995 g/mol | RDKit | |
| 166.135765196 g/mol | RDKit | |
| Canonical SMILES | OCC12CC3CC(CC(C3)C1)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H18O/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,12H,1-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MDVGOOIANLZFCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115 °C | CAS Common Chemistry |
| Name | Tricyclo[3.3.1.13,7]decane-1-methanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.1951 | RDKit |
| Molar Refractivity | 47.690800000000024 | RDKit |
