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Molecule
Acetylcedrene
CAS: 32388-55-9 · C17H26O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32388-55-9
- Molecular Formula
- C17H26O
- Molecular Mass
- 246.39 g/mol
Identifiers
CAS Registry Number
32388-55-9
SMILES
CC(=O)C1=C(C)[C@@H]2C[C@@]3(C1)[C@H](C)CC[C@H]3C2(C)C
InChI Key
YBUIAJZFOGJGLJ-SWRJLBSHSA-N
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
Names and Synonyms
- Acetylcedrene Common Name
- Ethanone, 1-[(3R,3aR,7R,8aS)-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl]- Synonym
- 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)]- Synonym
- 1H-3a,7-Methanoazulene, ethanone deriv. Synonym
- 1-[(3R,3aR,7R,8aS)-2,3,4,7,8,8a-Hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl]ethanone Synonym
- Vertofix Synonym
- Acetylcedrene Synonym
- Acetyl-α-cedrene Synonym
- Lixetone Synonym
- 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 Synonym
- 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 Synonym
- 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 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.39 g/mol | CAS Common Chemistry |
| 246.39399999999995 g/mol | RDKit | |
| 246.394 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 |
| 4.3742 | RDKit | |
| Molar Refractivity | 74.20700000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8235 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 246.198365452 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 = 246.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H26O.
