α-Caryophyllene (3-Carene)

α-Caryophyllene (3-Carene)
Compound Structure:
Synonyms: 3-Carene ;13466-78-9 ;3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene ;Delta-3-Carene; Monoterpenes
Compound ID: NMPC-1622
PubChem ID:

26049
Molecular Formula: C10H16
Canonical SMILES: CC1=CCC2C(C1)C2(C)C
InChIKey: BQOFWKZOCNGFEC-UHFFFAOYSA-N
About the compound:

GHS Hazard Statements

• H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

• H304 (99.94%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]

• H315 (95.37%): Causes skin irritation [Warning Skin corrosion/irritation]

• H317 (99.94%): May cause an allergic skin reaction [Warning Sensitization, Skin]

• H412 (77.84%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

First Aid

INHALATION: move victim to fresh air; call a doctor; administer artificial respiration and oxygen if required.

INGESTION: give large amounts of water and induce vomiting; call a doctor.

EYES: flush with water for at least 15 min.

SKIN: wipe off; wash with soap and water. (USCG, 1999)

U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

136.23 g/mol

XLogP3-AA

2.8

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

0

Rotatable Bond Count

0

Exact Mass

136.125200510 g/mol

Monoisotopic Mass

136.125200510 g/mol

Topological Polar Surface Area

0Ų

Heavy Atom Count

10

Formal Charge

0

Complexity

186

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

2

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Carene is a colorless liquid with a sweet, turpentine-like odor. Floats on water. (USCG, 1999)

Boiling Point

169.00 to 174.00 °C. @ 705.00 mm Hg

Melting Point

< 25 °C

Density

0.860-0.868

Solubility 

Insoluble in water; soluble in benzene, pet ether

Vapor Pressure

3.72 [mmHg]

Source:PubChem
Source Species: Gongronema latifolium
Heeria insignis
Hibiscus surattensis
Klainedoxa gabonensis
Laggera alata
Laggera aurita
Macaranga barteri
Monodora tenuifolia
Tithonia diversifolia
Hirsute Palisota
Tithonia rotundifolia
Araucaria cunninghamii
Brachystegia eurycoma
Hyparrhenia rufa
Taxodium distichum
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