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Trans-Caryophyllene (beta-Caryophyllene)

CAT: 1596-AR-H01147-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAS Number
87-44-5
Synonyms
(1R,4E,9S) -4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene; (-) - (E) -Caryophyllene; (-) -Caryophyllene; (-) -E-Caryophyllene; (-) -trans-Caryophyllene; (-) -?-Caryophyllene; (E) -Caryophyllene; Caryophyllene; Caryophyllene B; NSC 11906; l-Caryophyllene; trans-Caryophyllene; trans-?-Caryophyllene; ?-Caryophyllen; (-) -?-Caryophyllene
Molecular Formula
C15H24
Molecular Weight
204.36
API Name
Humulene

Chemical Information

(-)-Caryophyllene

(-)-beta-caryophyllene is a beta-caryophyllene in which the stereocentre adjacent to the exocyclic double bond has S configuration while the remaining stereocentre has R configuration. It is the most commonly occurring form of beta-caryophyllene, occurring in many essential oils, particularly oil of cloves. It has a role as an insect attractant, a metabolite, a non-steroidal anti-inflammatory drug and a fragrance. It is an enantiomer of a (+)-beta-caryophyllene.

CAS Number87-44-5
PubChem CID5281515
IUPAC Name(1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
Molecular FormulaC15H24
Molecular Weight204.35
XLogP4.4
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Heavy Atom Count15
Formal Charge0
Complexity293
SMILES
C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C
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
InChIKey
NPNUFJAVOOONJE-GFUGXAQUSA-N
Chemical Structure
2D Structure
2D structure of (-)-Caryophyllene
CAS: 87-44-5
CID: 5281515
Formula: C15H24
MW: 204.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight204.35
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Exact Mass204.187800766
Monoisotopic Mass204.187800766
Topological Polar Surface Area0 Ų
Heavy Atom Count15
Formal Charge0
Complexity293
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
sc-251281(-) -trans-Caryophyllene
sc-506007(−) -trans-Caryophyllene
MBS3609200-01beta-Caryophyllene
TRC-C184725-5ML(beta)-Caryophyllene
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CS-O-62072Beta-Caryophyllene-d3
TRC-C184730-1Gbeta-Caryophyllene Epoxide
HY-W1121873β-Caryophyllene alcohol
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