Chemical Properties of Caryophyllene acetate (CAS 57082-24-3)

Caryophyllene acetate

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InChI
InChI=1S/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3
InChI Key
SJDDHMSVZMBJPH-UHFFFAOYSA-N
Formula
C17H28O2
SMILES
CC(=O)OC12CCCC(C)(C1)CCC1C2CC1(C)C
Molecular Weight1
264.40
CAS
57082-24-3
Other Names
  • [1R-(1«alpha»,2«alpha»,5«beta»,8«beta»)]-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-1-yl acetate
  • acetoxy-caryophyllene
Sources

Physical Properties

Property Value Unit Source
Δf -27.60 kJ/mol Joback Calculated Property
Δfgas -434.05 kJ/mol Joback Calculated Property
Δfus 13.93 kJ/mol Joback Calculated Property
Δvap 58.78 kJ/mol Joback Calculated Property
logPoct/wat 4.32 Crippen Calculated Property
Pc 1940.65 kPa Joback Calculated Property
Tboil 689.06 K Joback Calculated Property
Tc 922.50 K Joback Calculated Property
Tfus 459.99 K Joback Calculated Property
Vc 0.85 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 691.73 J/mol×K 689.06 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 1
>C=O (nonring) 1
>C< (ring) 3
-CH3 4
>CH- (ring) 2
-CH2- (ring) 7

Similar Compounds

caryophyllene formate. 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, acetate, [3R-(3«alpha»,3a«beta»,6«alpha»,7«beta»,8a«alpha»)]-. 9.alpha.-acetoxy-presilphiperfolane. neo-Verbanol, acetate. Isoverbanol acetate. Isoverbanol, acetate. Isoverbanyl acetate. Neoverbanyl acetate. neo-Isoverbanol, acetate. Verbanyl acetate. Patchoulyl acetate. Ledol, acetate. 11-Acetoxyeudesma-4-.alpha.-ol. cis-Sabinene hydrate acetate. trans-Sabinene hydrate acetate.

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