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Γ-Bisabolene
CAS: 495-62-5 | C15H24
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
495-62-5
Molecular Formula:
C15H24
Molecular Mass:
204.36 g/mol
Names and Synonyms:
Γ-Bisabolene
Cyclohexene, 4-(1,5-dimethyl-4-hexen-1-ylidene)-1-methyl-
2-Heptene, 2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-
Bisabolene
Cyclohexene, 4-(1,5-dimethyl-4-hexenylidene)-1-methyl-
4-(1,5-Dimethyl-4-hexen-1-ylidene)-1-methylcyclohexene
γ-Bisabolene
Identifiers:
SMILES:
CC(C)=CCCC(C)=C1CC=C(C)CC1
InChI:
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3
Key Properties
Boiling Point
118-120 °C
CAS Common Chemistry
Density
0.87 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 | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8717 g/cm3 @ Temp: 21 °C | CAS Common Chemistry | |
| Boiling Point | 118-120 °C | CAS Common Chemistry |
| Canonical SMILES | C(=C(C)C)CCC(=C1CC=C(C)CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XBGUIVFBMBVUEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | γ-Bisabolene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.179500000000004 | RDKit |
| Molar Refractivity | 68.97300000000004 | RDKit |
