Back to Search
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
Names and Synonyms:
Cedryl Acetate
1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, 6-acetate, (3R,3aS,6R,7R,8aS)-
8βH-Cedran-8-ol, acetate
1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, acetate, [3R-(3α,3aβ,6α,7β,8aα)]-
Cedrol, acetate
1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, acetate, (3R,3aS,6R,7R,8aS)-
Cedryl acetate
Identifiers:
SMILES:
CC(=O)O[C@]1(C)CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C
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
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 | 264.41 g/mol | CAS Common Chemistry |
| 264.409 g/mol | RDKit | |
| 264.208930136 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 |
| Molar Refractivity | 75.61400000000006 | RDKit |
