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B-Caryophyllene

CAT: 0286-C05720-01Size: 1 gDry Ice: NoHazardous: No
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CAS Number
87-44-5
Synonyms
Trans- (1R,9S) -8-Methylene-4,11,11-trimethylbicyclo[7.2.0]undec-4-ene; trans-Caryophyllene
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00075925
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.
DOT Name
Not D.O.T.-Regulated
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

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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