3-Thujene

3-Thujene
Compound Structure:
Synonyms: ALPHA-THUJENE;2867-05-2;3-Thujene;Bicyclo[3.1.0]hex-2-ene, 2-methyl-5-(1-methylethyl)-;Origanene;THUJONE, (A + B)(SG);2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-ene;alpha-Thuiene;2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene
Compound ID: NMPC-377
PubChem ID:

17868

Molecular Formula: C10H16
Canonical SMILES: CC1=CCC2(C1C2)C(C)C
InChIKey: KQAZVFVOEIRWHN-UHFFFAOYSA-N
About the compound:

Alpha-thujene is a specific type of thujene characterized by a bicyclo[3.1.0]hex-2-ene structure, featuring methyl and isopropyl substituents at positions 2 and 5, respectively. This compound is a natural product and can be found in organisms like Origanum syriacum and Salvia tomentosa. Thujene, also known as α-thujene, belongs to the category of natural organic compounds known as monoterpenes. It is present in the essential oils of various plants and contributes to the pungent flavor found in some herbs, such as Summer savory. Typically, when the term "thujene" is used, it is referring to α-thujene, which is the more common and widely recognized isomer. There is also a less common double-bond isomer called β-thujene, or 2-thujene, as well as another isomer known as sabinene.

GHS Hazard Statements

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

H302 (33.33%): Harmful if swallowed [Warning Acute toxicity, oral]

H304 (33.33%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]

H315 (22.22%): Causes skin irritation [Warning Skin corrosion/irritation]

H317 (88.89%): May cause an allergic skin reaction [Warning Sensitization, Skin]

H411 (44.44%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]


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

1

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

188

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

Boiling Point

150.00 to 152.00 °C. @ 760.00 mm Hg

Source: PubChem

Source Species: Monodora myristica
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