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α-Guaiene

CAT: 0013-GTR19233154-01Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0013-GTR19233154-01Size:500 µg
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Description
α-Guaiene is a sesquiterpene compound found in Pogostemon cablin. It is used in research areas such as phytochemistry and fragrance analysis. Studies investigate its potential biological activities, including anti-inflammatory and antimicrobial effects, in various in vitro assay systems.
CAS Number
3691-12-1
Field of Research
Infectious Disease & Virology
Smiles
C[C@@H]1C2=C ([C@@H] (C) CC[C@@H] (C (C) =C) C2) CC1
Molecular Formula
C15H24
Molecular Weight
204.35
Storage Conditions
-20°C
Notes
For research use only.

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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