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α-Guaiene

CAT: 0804-HY-W587956-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W587956-03Size:100 mg
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Description
α-Guaiene is a sesquiterpene that could be found in Pogostemon cablin. α-Guaiene is the predominant component of patchouli essential oil, which exhibits antifungal activity against Aspergillus species[1].
CAS Number
3691-12-1
UNSPSC
12352211
Hazard Statement
H302, H315, H319, H335
Target
Fungal
Related Pathways
Anti-infection
Field of Research
Infection
Purity
99.0
Smiles
C[C@@H]1C2=C(CC1)[C@H](CC[C@H](C2)C(C)=C)C
Molecular Formula
C15H24
Molecular Weight
204.35
Precautions
H302, H315, H319, H335
References & Citations
[1]Kocevski D, et al., Antifungal effect of Allium tuberosum, Cinnamomum cassia, and Pogostemon cablin essential oils and their components against population of Aspergillus species. J Food Sci. 2013 May;78 (5) :M731-7.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, stored under nitrogen)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

alpha-Guaiene

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 sesquiterpene and a carbobicyclic compound.

CAS Number3691-12-1
PubChem CID5317844
IUPAC Name(1S,4S,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene
Molecular FormulaC15H24
Molecular Weight204.35
XLogP4.6
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
Heavy Atom Count15
Formal Charge0
Complexity295
SMILES
C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(=C)C
InChI
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1
InChIKey
ADIDQIZBYUABQK-RWMBFGLXSA-N
Chemical Structure
2D Structure
2D structure of alpha-Guaiene
CAS: 3691-12-1
CID: 5317844
Formula: C15H24
MW: 204.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight204.35
XLogP34.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
Exact Mass204.187800766
Monoisotopic Mass204.187800766
Topological Polar Surface Area0 Ų
Heavy Atom Count15
Formal Charge0
Complexity295
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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