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1-Adamantanol
CAS: 768-95-6 | C10H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
768-95-6
Molecular Formula:
C10H16O
Molecular Weight:
152.23699999999997 g/mol
Names and Synonyms:
1-Adamantanol
Tricyclo[3.3.1.13,7]decan-1-ol
1-Adamantanol
1-Hydroxyadamantane
1-Adamantyl alcohol
NSC 108837
NSC 91633
Identifiers:
SMILES:
OC12CC3CC(CC(C3)C1)C2
InChI:
InChI=1S/C10H16O/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,11H,1-6H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.24 g/mol | Legacy Database |
| cas-canonical-smile | OC12CC3CC(CC(C3)C1)C2 | Legacy Database | |
| cas-inchi | InChI=1S/C10H16O/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,11H,1-6H2 | Legacy Database | |
| cas-inchi-key | InChIKey=VLLNJDMHDJRNFK-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 282 °C | Legacy Database | |
| cas-name | 1-Adamantanol | Legacy Database | |
| LogP | 1.9475 | RDKit | |
| Molecular | Molecular Weight | 152.23699999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.120115132 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 20.23 Ų | RDKit |
| Molar | Molar Refractivity | 43.121800000000015 | RDKit |
