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Molecule
Cedryl Acetate
CAS: 77-54-3 · C17H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77-54-3
- Molecular Formula
- C17H28O2
- Molecular Mass
- 264.41 g/mol
Identifiers
CAS Registry Number
77-54-3
SMILES
CC(=O)O[C@]1(C)CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C
InChI Key
HQKQRXZEXPXXIG-DTWJZALFSA-N
InChI
InChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13+,14-,16-,17+/m1/s1
Names and Synonyms
- Cedryl Acetate Synonym
- 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, 6-acetate, (3R,3aS,6R,7R,8aS)- Synonym
- 8βH-Cedran-8-ol, acetate Synonym
- 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, acetate, [3R-(3α,3aβ,6α,7β,8aα)]- Synonym
- Cedrol, acetate Synonym
- 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, acetate, (3R,3aS,6R,7R,8aS)- Synonym
- Cedryl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.41 g/mol | CAS Common Chemistry |
| 264.409 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1(C)CCC23CC1C(C)(C)C3CCC2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13+,14-,16-,17+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HQKQRXZEXPXXIG-DTWJZALFSA-N | CAS Common Chemistry |
| Name | Cedryl acetate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.180600000000004 | RDKit |
| 4.1806 | RDKit | |
| Molar Refractivity | 75.61400000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9412 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 264.208930136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 264.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H28O2.
