α-Guaiene

α-Guaiene
Compound Structure:
Synonyms: alpha-Guaiene ;3691-12-1 ;Guaia-1(5),11-diene ;DTXSID5052046 ;CHEBI:63443
Compound ID: NMPC-1629
PubChem ID:

5317844
Molecular Formula: C15H24
Canonical SMILES: CC1CCC(CC2=C1CCC2C)C(=C)C
InChIKey: ADIDQIZBYUABQK-RWMBFGLXSA-N
About the compound:

Alpha-guaiene is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,5,6,7,8-octahydroazulene which is substituted by methyl groups at positions 1 and 4 and by a (prop-1-en-2-yl group at position 7 (the 1S,4S,7R enantiomer). It has a role as a volatile oil component and a plant metabolite. It is a carbobicyclic compound and a sesquiterpene.

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]

• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

204.35 g/mol

XLogP3-AA

4.6

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

295

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

Source:PubChem
Source Species: Hyparrhenia rufa
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