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Caryophyllene Oxide
CAS: 1139-30-6 | C15H24O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1139-30-6
- Molecular Formula
- C15H24O
- Molecular Mass
- 220.36 g/mol
Identifiers
CAS Registry Number
1139-30-6
SMILES
C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C
InChI Key
NVEQFIOZRFFVFW-RGCMKSIDSA-N
InChI
InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1
Names and Synonyms
- Caryophyllene Oxide Synonym
- 5-Oxatricyclo[8.2.0.04,6]dodecane, 4,12,12-trimethyl-9-methylene-, (1R,4R,6R,10S)- Synonym
- 5-Oxatricyclo[8.2.0.04,6]dodecane, 4,12,12-trimethyl-9-methylene-, [1R-(1R*,4R*,6R*,10S*)]- Synonym
- Caryophyllene oxide Synonym
- Caryophyllene, epoxide Synonym
- (1R,4R,6R,10S)-4,12,12-Trimethyl-9-methylene-5-oxatricyclo[8.2.0.04,6]dodecane Synonym
- (-)-β-Caryophyllene epoxide Synonym
- β-Caryophyllene oxide Synonym
- β-Caryophyllene epoxide Synonym
- (-)-Epoxydihydrocaryophyllene Synonym
- (-)-β-Caryophyllene oxide Synonym
- 4β,5α-Epoxycaryophyllene Synonym
- (-)-Caryophyllene oxide Synonym
- trans-Caryophyllene oxide Synonym
- Caryophyllene 4β,5α-oxide Synonym
- 6,7-Epoxy-3(15)-caryophyllene Synonym
- Caryophyllene 4β,5α-epoxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.36 g/mol | CAS Common Chemistry |
| 220.35599999999997 g/mol | RDKit | |
| 220.356 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9488 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O1C2CCC(=C)C3CC(C)(C)C3CCC12C | CAS Common Chemistry |
| InChI | InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NVEQFIOZRFFVFW-RGCMKSIDSA-N | CAS Common Chemistry |
| Melting Point | 64 °C | CAS Common Chemistry |
| Name | Caryophyllene oxide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.53 Ų | RDKit |
| LogP | 3.9364000000000035 | RDKit |
| 3.9364 | RDKit | |
| Molar Refractivity | 66.26400000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8667 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 220.182715388 g/mol | RDKit |
| Boiling Point | 138-141 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C15H24O.
