Isocaryophyllene

Isocaryophyllene
Compound Structure:
Synonyms: (1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene; Isocaryophyllene; Caryophyllene; (-)-ISOCARYOPHYLLENE; Cis-caryophyllene; gamma-caryophyllene; beta-Caryophyllen; Bicyclo(7.2.0)undec-4-ene, 4,11,11-trimethyl-8-methylene-, (1R,4Z,9S)-
Compound ID: NMPC-1152
PubChem ID:

5281522
Molecular Formula: C15H24
Canonical SMILES: CC1=CCCC(=C)C2CC(C2CC1)(C)C
InChIKey: NPNUFJAVOOONJE-FLFDDASRSA-N
About the compound:

GHS Hazard Statements

• H304 (99.62%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]

• H317 (79.22%): May cause an allergic skin reaction [Warning Sensitization, Skin]

First Aid

• For eye contact, remove contact lenses, rinse eyes with water or saline, and seek immediate medical help, even without symptoms.

• If skin comes in contact, flood with water, remove contaminated clothing, wash with soap, and promptly seek medical assistance. Transport to a hospital after washing.

• In case of inhalation, move to fresh air, contact a physician, and be ready to go to a hospital. Use appropriate respiratory protection.

• If swallowed, give water if conscious and not convulsing, call for medical help, and transport to a hospital. Avoid inducing vomiting unless under specific circumstances (NTP, 1992).

National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

204.35 g/mol

XLogP3-AA

4.4

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

0

Rotatable Bond Count

0

Exact Mass

204.187800766 g/mol

Monoisotopic Mass

204.187800766 g/mol

Topological Polar Surface Area

0Ų

Heavy Atom Count

15

Formal Charge

0

Complexity

293

Isotope Atom Count

0

Defined Atom Stereocenter Count

2

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

1

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Beta-caryophyllene is a pale yellow oily liquid with an odor midway between odor of cloves and turpentine. (NTP, 1992)

Boiling Point

264 to 266 °F at 14 mmHg (NTP, 1992)

Density

0.899-0.908

Solubility 

Insoluble in water; soluble in oils, ether

Source: PubChem
Source Species: Ehretia cymosa
Phyllanthus muellerianus
Tithonia rotundifolia
Eucalyptus cloeziana
Tagetes erecta
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