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
Palisota hirsuta
Tithonia rotundifolia
Araucaria cunninghamii
Brachystegia eurycoma
Hyparrhenia rufa
Taxodium distichum
Bauhinia monandra
Curcuma longa
Mezoneuron benthamianum
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