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Β-Farnesene
CAS: 18794-84-8 | C15H24
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18794-84-8
Molecular Formula:
C15H24
Molecular Mass:
204.36 g/mol
Names and Synonyms:
Β-Farnesene
1,6,10-Dodecatriene, 7,11-dimethyl-3-methylene-, (6E)-
1,6,10-Dodecatriene, 7,11-dimethyl-3-methylene-, (E)-
(6E)-7,11-Dimethyl-3-methylene-1,6,10-dodecatriene
β-Farnesene
(E)-7,11-Dimethyl-3-methylene-1,6,10-dodecatriene
trans-β-Farnesene
(E)-β-Farnesene
Biofene
Identifiers:
SMILES:
C=CC(=C)CC/C=C(C)CCC=C(C)C
InChI:
InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+
Key Properties
Boiling Point
80-82 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.84 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 | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8399 g/cm3 @ Temp: 19 °C | CAS Common Chemistry | |
| Boiling Point | 80-82 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | C=CC(=C)CCC=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+ | CAS Common Chemistry |
| InChI Key | InChIKey=JSNRRGGBADWTMC-NTCAYCPXSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | β-Farnesene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.201500000000005 | RDKit |
| Molar Refractivity | 70.99300000000004 | RDKit |
