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Molecule
Caryophyllene
CAS: 87-44-5 · C15H24
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87-44-5
- Molecular Formula
- C15H24
- Molecular Mass
- 204.36 g/mol
Identifiers
CAS Registry Number
87-44-5
SMILES
C=C1CC/C=C(/C)CC[C@@H]2[C@@H]1CC2(C)C
InChI Key
NPNUFJAVOOONJE-FLFDDASRSA-N
InChI
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1
Names and Synonyms
- Caryophyllene Common Name
- Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, (1R,4E,9S)- Synonym
- Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, (E)-(1R,9S)-(-)- Synonym
- Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, [1R-(1R*,4E,9S*)]- Synonym
- (1R,4E,9S)-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene Synonym
- trans-Caryophyllene Synonym
- Caryophyllene Synonym
- l-Caryophyllene Synonym
- β-Caryophyllene Synonym
- β-Caryophyllen Synonym
- (-)-β-Caryophyllene Synonym
- β-Caryophyllene, (-) Synonym
- (-)-Caryophyllene Synonym
- (-)-trans-Caryophyllene Synonym
- (-)-E-Caryophyllene Synonym
- (E)-Caryophyllene Synonym
- (-)-(E)-Caryophyllene Synonym
- NSC 11906 Synonym
- Caryophyllene B Synonym
- trans-β-Caryophyllene Synonym
- Caryophylline 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 | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9052 g/cm3 @ 17 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Caryophyllene | CAS Common Chemistry |
| Boiling Point | 129.5 °C | CAS Common Chemistry |
| Canonical SMILES | C=C1CCC=C(C)CCC2C1CC2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NPNUFJAVOOONJE-FLFDDASRSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | (-)-Caryophyllene | CAS Common Chemistry |
| Caryophyllene | 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 | 4.7252000000000045 | RDKit |
| 4.7252 | RDKit | |
| 4.89 | chempirical lib | |
| Molar Refractivity | 66.74300000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7333 | RDKit |
| 0.73 | 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H24.
