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(-)-Β-Elemene
CAS: 515-13-9 | C15H24
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
515-13-9
Molecular Formula:
C15H24
Molecular Mass:
204.36 g/mol
Names and Synonyms:
(-)-Β-Elemene
Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1S,2S,4R)-
β-Elemene
Cyclohexane, 2,4-diisopropenyl-1-methyl-1-vinyl-, (1S,2S,4R)-(-)-
Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, [1S-(1α,2β,4β)]-
(1S,2S,4R)-1-Ethenyl-1-methyl-2,4-bis(1-methylethenyl)cyclohexane
(-)-β-Elemene
Levo-β-elemene
β-Elemene, (-)-
β-Elemen
Identifiers:
SMILES:
C=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)C
InChI:
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1
Key Properties
Boiling Point
119 °C @ Press: 15 Torr
CAS Common Chemistry
Density
0.89 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 | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8881 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 119 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | C=CC1(C)CCC(C(=C)C)CC1C(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OPFTUNCRGUEPRZ-QLFBSQMISA-N | CAS Common Chemistry |
| Name | (-)-β-Elemene | 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 | 4.747200000000005 | RDKit |
| Molar Refractivity | 68.76300000000005 | RDKit |
