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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
Names and Synonyms:
Caryophyllene
Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, (1R,4E,9S)-
Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, (E)-(1R,9S)-(-)-
Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, [1R-(1R*,4E,9S*)]-
(1R,4E,9S)-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene
trans-Caryophyllene
Caryophyllene
l-Caryophyllene
β-Caryophyllene
β-Caryophyllen
(-)-β-Caryophyllene
β-Caryophyllene, (-)
(-)-Caryophyllene
(-)-trans-Caryophyllene
(-)-E-Caryophyllene
(E)-Caryophyllene
(-)-(E)-Caryophyllene
NSC 11906
Caryophyllene B
trans-β-Caryophyllene
Caryophylline
Identifiers:
SMILES:
C=C1CC/C=C(/C)CC[C@@H]2[C@@H]1CC2(C)C
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
Key Properties
Boiling Point
129.5 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.91 g/cm³
CAS Common Chemistry
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 | 204.36 g/mol | CAS Common Chemistry |
| 204.35699999999997 g/mol | RDKit | |
| 204.187800768 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9052 g/cm3 @ Temp: 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 |
| Molar Refractivity | 66.74300000000005 | RDKit |
