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Molecule
Cedrol
CAS: 77-53-2 · C15H26O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77-53-2
- Molecular Formula
- C15H26O
- Molecular Mass
- 222.37 g/mol
Identifiers
CAS Registry Number
77-53-2
SMILES
C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC[C@@]3(C)O
InChI Key
SVURIXNDRWRAFU-OGMFBOKVSA-N
InChI
InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1
Names and Synonyms
- Cedrol Synonym
- 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, (3R,3aS,6R,7R,8aS)- Synonym
- 8βH-Cedran-8-ol Synonym
- Cedrol Synonym
- 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, [3R-(3α,3aβ,6α,7β,8aα)]- Synonym
- (3R,3aS,6R,7R,8aS)-Octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-ol Synonym
- α-Cedrol Synonym
- (+)-Cedrol Synonym
- Cedrol Nanomedicin Synonym
- (3R,3AS,6R,7R,8aS)-3,6,8,8-tetramethyloctahydro-1H-3a,7-methanoazulen-6-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.37 g/mol | CAS Common Chemistry |
| 222.37199999999993 g/mol | RDKit | |
| 222.372 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cedrol | CAS Common Chemistry |
| Canonical SMILES | OC1(C)CCC23CC1C(C)(C)C3CCC2C | CAS Common Chemistry |
| InChI | InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SVURIXNDRWRAFU-OGMFBOKVSA-N | CAS Common Chemistry |
| Melting Point | 86 °C | CAS Common Chemistry |
| Name | (+)-Cedrol | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.609800000000003 | RDKit |
| 3.6098 | RDKit | |
| Molar Refractivity | 66.06680000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 222.198365452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 222.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H26O.
