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b-Caryophyllene Epoxide

CAT: 0572-TRC-C184730-25GSize: 25 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-C184730-25GSize:25 g
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CAS Number
1139-30-6
Synonyms
5-Oxatricyclo[8.2.0.04,6]dodecane, 4,12,12-trimethyl-9-methylene-, (1R,4R,6R,10S)-; 5-Oxatricyclo[8.2.0.04,6]dodecane, 4,12,12-trimethyl-9-methylene-, [1R-(1R*,4R*,6R*,10S*)]-; Caryophyllene oxide (6CI); Caryophyllene, epoxide (7CI); (-)-Caryophyllene oxide; (-)-Epoxydihydrocaryophyllene; (-)-β-Caryophyllene epoxide; (-)-β-Caryophyllene oxide; (1R,4R,6R,10S)-4,12,12-Trimethyl-9-methylene-5-oxatricyclo[8.2.0.04,6]dodecane; 4β,5α-Epoxycaryophyllene; 6,7-Epoxy-3(15)-caryophyllene; Caryophyllene 4β,5α-epoxide; Caryophyllene 4β,5α-oxide; trans-Caryophyllene oxide; β-Caryophyllene epoxide; β-Caryophyllene oxide
Hazard Statement
Causes skin irritation; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
CC1(C)C[C@H]2[C@H]1CC[C@@]3(C)O[C@@H]3CCC2=C
Molecular Formula
C15 H24 O
Molecular Weight
220.35
InChI
InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Caryophyllene oxide

Caryophyllene oxide is an epoxide. It has a role as a metabolite.

CAS Number1139-30-6
PubChem CID1742210
IUPAC Name(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane
Molecular FormulaC15H24O
Molecular Weight220.35
XLogP3.6
Topological Polar Surface Area12.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count16
Formal Charge0
Complexity330
SMILES
C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@H]1O2
InChI
InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1
InChIKey
NVEQFIOZRFFVFW-RGCMKSIDSA-N
Chemical Structure
2D Structure
2D structure of Caryophyllene oxide
CAS: 1139-30-6
CID: 1742210
Formula: C15H24O
MW: 220.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight220.35
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass220.182715385
Monoisotopic Mass220.182715385
Topological Polar Surface Area12.5 Ų
Heavy Atom Count16
Formal Charge0
Complexity330
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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