CAS 87-44-5|4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene|4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene|(-)-trans-CARYOPHYLLENE|β-Caryophyllene|(Z)-4,11,11-trimethyl-8-met...

General Information

Structure

Molecular Formula

C₁₅H₂₄

Molecular Mass

204.35106

Exact Mass

204.18780077

Charge

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

InChIKey

NPNUFJAVOOONJE-UHFFFAOYSA-N

Canonic Smiles

CC1=CCCC(=C)C2C(CC1)C(C2)(C)C

Isomeric Smiles

CC1=CCCC(=C)C2CC(C)(C)C2CC1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.5193095

LogD (pH = 7.4)

4.5193095

Log P

4.5193095

Molar Refractivity

67.4524

Polarizability

26.500362

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene caryophyllene

IUPAC name

4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene (4Z)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

Synonyms

(-)-trans-CARYOPHYLLENEβ-Caryophyllene(Z)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem CID

PubChem SID

Registration numbers

Properties

Safety Information

MSDS Link

Download link

Risk Statements

R:36

Storage Condition

Room Temperature (15-30°C)

Safety Statements

S:26

European Hazard Symbols

Irritant (Xi)

RTECS

DT8400000

Physical Property

Density

0.9 g/ml

Flash Point

93°C

Product Information

Certificate of Analysis

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Properties

Related Proteins

No Data Available

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Molecular Spectra

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Molecule Details

MP Biomedicals

02154944

(β-Caryophyllene) 1 ml = approx. 0.90 g

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC Traditional name

• IUPAC name

• Synonyms

Registration numbers

• CAS Number

• EC Number

• PubChem CID

• PubChem SID

Properties

• Safety Information

• Physical Property

• Product Information

• MP Biomedicals

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:104169