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Alpha-Guaiene

CAT: 0926-DAA69112-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-DAA69112-02Size:25 mg
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CAS Number
3691-12-1
Smiles
CC1CCC (CC2=C1CCC2C) C (=C) C
Molecular Formula
C15H24
Molecular Weight
204.35 g/mol
Controlled
No

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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Alternative Products

CatalogName
TRC-G811003-50MGAlpha-Guaiene (>85%)
TRC-G811004-50MGalpha-Guaiene-D7
HY-N9751β-Guaiene
469393α-Guaiene
sc-460063Guaiene
AR-G02790-01Alfa-Guaiene
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