α-Bisabolene

α-Bisabolene
Compound Structure:
Synonyms: alpha-Bisabolene ;17627-44-0; 1-methyl-4-(6-methylhepta-2,5-dien-2-yl)cyclohexene ;6-Methyl-2-(4-methylcyclohex-3-enyl)hept-2,5-diene Cyclohexene, 4-(1,5-dimethyl-1,4-hexadienyl)-1-methyl-
Compound ID: NMPC-1615
PubChem ID:

86597
Molecular Formula: C15H24
Canonical SMILES: CC1=CCC(CC1)C(=CCC=C(C)C)C
InChIKey: YHBUQBJHSRGZNF-UHFFFAOYSA-N
About the compound:

GHS Hazard Statements

• H304 (100%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

• H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

• H332 (18.09%): Harmful if inhaled [Warning Acute toxicity, inhalation]

• H411 (18.09%): 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

204.35 g/mol

XLogP3-AA

5.2

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

0

Rotatable Bond Count

3

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

285

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

1

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

1

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source:PubChem
Source Species: Greenwayodendron suaveolens
Monodora myristica
Tithonia diversifolia
Tithonia rotundifolia
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