chempirical

(-)-β-Elemene

C15H24CAS 515-13-9204.36 g/mol

Open in Covalent MOL file
Alkene

Properties

Molecular formula
C15H24
Molar mass
204.36 g/mol
Exact mass
204.1878 Da
Density
0.8881 g/mL (at 20 °C)
Boiling point
119 °C (at 15 Torr)
logP
4.75Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
3
Stereocentres
S, R, Sin SMILES atom order

Identifiers

CAS number
515-13-9
SMILES
C=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)C
InChIKey
OPFTUNCRGUEPRZ-QLFBSQMISA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

8 names
  • 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
  • Levo-β-elemene
  • β-Elemene, (-)-
  • β-Elemen

Work with (-)-β-Elemene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Curzerene17910-09-740 % similar (+)-α-Cyperone473-08-535 % similar Limonene138-86-333 % similar (+)-Limonene5989-27-533 % similar (S)-Limonene5989-54-833 % similar Limonene7705-14-833 % similar (1S,4R)-1-Methyl-4-(1-methylethenyl)-2-cyclohexen-1-ol22972-51-632 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

n-Nonylbenzene1081-77-2 (-)-Isolongifolene1135-66-6 3,5-Di-tert-butyltoluene15181-11-0 β-Farnesene18794-84-8 (-)-Cedrene469-61-4 Longifolene475-20-7 γ-Bisabolene495-62-5 Humulene6753-98-6

Elsewhere

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