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Molecule
(-)-Cedrene
CAS: 469-61-4 · C15H24
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 469-61-4
- Molecular Formula
- C15H24
- Molecular Mass
- 204.36 g/mol
Identifiers
CAS Registry Number
469-61-4
SMILES
CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C
InChI Key
IRAQOCYXUMOFCW-OSFYFWSMSA-N
InChI
InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1
Names and Synonyms
- (-)-Cedrene Common Name
- 1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-, (3R,3aS,7S,8aS)- Synonym
- Cedr-8-ene Synonym
- α-Cedrene Synonym
- 1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-, [3R-(3α,3aβ,7β,8aα)]- Synonym
- (3R,3aS,7S,8aS)-2,3,4,7,8,8a-Hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene Synonym
- Levo-α-cedrene Synonym
- (-)-α-Cedrene Synonym
- (-)-Cedrene Synonym
- [3R-(3α,3aβ,7β,8αa)]-2,3,4,7,8,8a-Hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.36 g/mol | CAS Common Chemistry |
| 204.35699999999997 g/mol | RDKit | |
| 204.357 g/mol | RDKit | |
| Canonical SMILES | C1=C(C)C2CC3(C1)C(C)CCC3C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IRAQOCYXUMOFCW-OSFYFWSMSA-N | CAS Common Chemistry |
| Name | (-)-Cedrene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.415000000000004 | RDKit |
| 4.415 | RDKit | |
| Molar Refractivity | 64.58300000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8667 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 204.187800768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 204.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H24.
