Beta-cadinene

Beta-cadinene
Compound Structure:
Synonyms: BETA-CADINENE;Cadina-3,9-diene;Cadine-3,9-diene;523-47-7;NCI-C56008;.beta.-Cadinene; (-)-.beta.-Cadinene;.beta.-Cadinene, (-)-;CHEBI:27723;NSC46152;NSC-46152;Naphthalene, 1,2,4a,5,8,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S,4aR,8aS)-
Compound ID: NMPC-657
PubChem ID:

10657
Molecular Formula: C15H24
Canonical SMILES: CC1=CCC2C(C1)C(CC=C2C)C(C)C
InChIKey: USDOQCCMRDNVAH-KKUMJFAQSA-N
About the compound:

Beta-cadinene is a colorless viscous oil. A constituent of various wood oils such as cade oil, cedarleaf oil.

GHS Hazard Statements

ACUTE/CHRONIC HAZARDS: This compound is an eye irritant. (NTP, 1992)

First Aid

Eyes:

• Check for contact lenses, flush with water/saline for 20-30 mins.

• Call hospital/poison control, avoid applying substances.

• Transport victim to hospital immediately.

Skin:

• Flood skin with water, remove contaminated clothing, wash with soap.

• If redness or irritation develops, call physician, be ready to transport to hospital.

Inhalation:

• Leave contaminated area, breathe fresh air.

• If symptoms develop, call physician, provide respiratory protection (preferably SCBA).

Ingestion:

• Do not induce vomiting.

• If conscious, give water, call hospital/poison control, transport to hospital if advised by physician.

• If convulsing/unconscious, ensure open airway, transport to hospital immediately (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

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

0

Rotatable Bond Count

1

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

3

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Beta-cadinene is a colorless viscous oil. A constituent of various wood oils such as cade oil, cedarleaf oil.

Boiling Point

525 °F at 760 mmHg ; 300 °F at 20 mmHg (NTP, 1992)

Melting Point

 

Density

0.9239 at 68 °F (NTP, 1992)

Solubility 

INSOLUBLE IN water; SLIGHTLY SOLUBLE IN ALCOHOL; SOLUBLE IN ACETONE, PETROLEUM ETHER, HOT CHLOROFORM

Vapor Pressure

 

Source: PubChem
Source Species: Momordica angustisepala
Cymbopogon citratus
Eugenia uniflora
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