Chemical Properties of Caryophyllene (CAS 87-44-5)

Caryophyllene

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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-/m0/s1
InChI Key
NPNUFJAVOOONJE-IOMPXFEGSA-N
Formula
C15H24
SMILES
C=C1CCC=C(C)CCC2C1CC2(C)C
Molecular Weight1
204.35
CAS
87-44-5
Other Names
  • (-)-(E)-Caryophyllene
  • (E)-Caryophyllene
  • (E)-«beta»-Caryophylene
  • 4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene
  • 8-Methylene-4,11,11-(trimethyl)bicyclo(7.2.0)undec-4-ene, (1R,4E,9S)-
  • Bicyclo(7.2.0)undec-4-ene, 8-methylene-4,11,11-trimethyl-, (E)-(1R,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*)]-
  • Caryophyllene B
  • Caryophyllene, (E)
  • E-«beta»-Caryophyllene
  • L-Caryophyllene
  • NSC 11906
  • beta-Caryophyllene
  • bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-[1R-(4E,9S)]
  • t-«beta»-Caryophyllene
  • trans-Caryophyllene
  • trans-«beta»-Caryophyllene
  • «beta»-(E)-Caryophyllene
  • «beta»-Caryophillene
  • «beta»-Caryophyllen
  • «beta»-Caryophyllene
  • «beta»-cariofillene
  • «beta»-caryophellene
  • «beta»-trans-Caryophyllene
Sources

Physical Properties

Property Value Unit Source
Δf 196.63 kJ/mol Joback Calculated Property
Δfgas -112.68 kJ/mol Joback Calculated Property
Δfus 14.82 kJ/mol Joback Calculated Property
Δvap 65.50 kJ/mol NIST
logPoct/wat 4.73 Crippen Calculated Property
Pc 2027.23 kPa Joback Calculated Property
Tboil 576.30 K Joback Calculated Property
Tc 802.06 K Joback Calculated Property
Tfus 323.71 K Joback Calculated Property
Vc 0.717 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 501.77 J/mol×K 576.3 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
=CH- (ring) 1
=CH2 1
=C< (ring) 2
>C< (ring) 1
-CH3 3
>CH- (ring) 2
-CH2- (ring) 5

Similar Compounds

(+)(E)-Caryophyllene. (E)-Caryophyllene. Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-deriv.. cis-Caryophyllene. (1R,9R,E)-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene. Isocaryophyllene. 2-epi-(E)- «beta»-Caryophyllene. 9-epi-«beta»-Caryophyllene. cis-Caryophyllene. 9-epi-Caryophyllene. «beta»-cis-Caryophyllene. Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-. trans-«beta»-Caryophyllene. (E)-«beta»-Caryophyllene. 2-epi-(E)-«beta»-Caryophyllene.

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