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Acetylcedrene
CAS: 32388-55-9 | C17H26O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32388-55-9
Molecular Formula:
C17H26O
Molecular Mass:
246.39 g/mol
Names and Synonyms:
Acetylcedrene
Ethanone, 1-[(3R,3aR,7R,8aS)-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl]-
Ethanone, 1-(2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl)-, [3R-(3α,3aβ,7β,8aα)]-
1H-3a,7-Methanoazulene, ethanone deriv.
1-[(3R,3aR,7R,8aS)-2,3,4,7,8,8a-Hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl]ethanone
Vertofix
Acetylcedrene
Acetyl-α-cedrene
Lixetone
1-[(3R,3aR,7R,8aS)-3,6,8,8-Tetramethyl-2,3,4,7,8,8a-hexahydro-1H-3a,7-methanoazulen-5-yl]ethan-1-one
1-[(3R,3aR,7R,8aS)-3,6,8,8-Tetramethyl-2,3,4,7,8,8a-hexahydro-1H-3a,7-methanoazulen-5-yl]ethan-1-one
1-((3R,3AR,7R,8aS)-3,6,8,8-tetramethyl-2,3,4,7,8,8a-hexahydro-1H-3a,7-methanoazulen-5-yl)ethan-1-one
Identifiers:
SMILES:
CC(=O)C1=C(C)[C@@H]2C[C@@]3(C1)[C@H](C)CC[C@H]3C2(C)C
InChI:
InChI=1S/C17H26O/c1-10-6-7-15-16(4,5)14-9-17(10,15)8-13(11(14)2)12(3)18/h10,14-15H,6-9H2,1-5H3/t10-,14+,15+,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 | 246.39 g/mol | CAS Common Chemistry |
| 246.39399999999995 g/mol | RDKit | |
| 246.198365452 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=C(C)C2CC3(C1)C(C)CCC3C2(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H26O/c1-10-6-7-15-16(4,5)14-9-17(10,15)8-13(11(14)2)12(3)18/h10,14-15H,6-9H2,1-5H3/t10-,14+,15+,17+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YBUIAJZFOGJGLJ-SWRJLBSHSA-N | CAS Common Chemistry |
| Name | Acetylcedrene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.3742000000000045 | RDKit |
| Molar Refractivity | 74.20700000000005 | RDKit |
