chempirical

Caryophyllene

C15H24CAS 87-44-5204.36 g/mol

Open in Covalent MOL file
Alkene

Properties

Molecular formula
C15H24
Molar mass
204.36 g/mol
Exact mass
204.1878 Da
Density
0.9052 g/mL (at 17 °C)
Melting point
below 25 °C
Boiling point
129.5 °C
logP
4.73Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0
Stereocentres
R, Sin SMILES atom order
Double bonds
ZE/Z, in SMILES order

Hazards

Not classified as hazardous under GHS by 89 ECHA notifiers. Aggregated from 89 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
87-44-5
SMILES
C=C1CC/C=C(/C)CC[C@@H]2[C@@H]1CC2(C)C
InChIKey
NPNUFJAVOOONJE-FLFDDASRSA-N
InChI
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1

Weigh it out

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

Names and synonyms

19 names · show all
  • Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, (1R,4E,9S)-
  • Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, (E)-(1R,9S)-(-)-
  • Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, [1R-(1R*,4E,9S*)]-
  • (1R,4E,9S)-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene
  • trans-Caryophyllene
  • l-Caryophyllene
  • β-Caryophyllene
  • β-Caryophyllen
  • (-)-β-Caryophyllene
  • β-Caryophyllene, (-)
  • (-)-Caryophyllene
  • (-)-trans-Caryophyllene
  • (-)-E-Caryophyllene
  • (E)-Caryophyllene
  • (-)-(E)-Caryophyllene
  • NSC 11906
  • Caryophyllene B
  • trans-β-Caryophyllene
  • Caryophylline

Work with Caryophyllene

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Caryophyllene oxide1139-30-647 % similar Costunolide553-21-936 % similar 1-Methyl-4-prop-1-en-2-ylcyclohexene138-86-334 % similar (+)-Limonene5989-27-534 % similar (S)-Limonene5989-54-834 % similar 1-Methyl-4-prop-1-en-2-ylcyclohexene7705-14-834 % similar Parthenolide20554-84-134 % similar Grapefruit mercaptan71159-90-533 % 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 (-)-β-Elemene515-13-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia