Guaiene

Base Information

• Chemical Name: Guaiene
• CAS No.: 88-84-6
• Molecular Formula: C15H24
• Molecular Weight: 204.356
• Hs Code.: 2902909090
• European Community (EC) Number: 201-860-1
• DSSTox Substance ID: DTXSID40859150
• Nikkaji Number: J2.380.967B
• Wikipedia: Guaiene
• Wikidata: Q27160891
• Metabolomics Workbench ID: 48077
• Mol file: 88-84-6.mol

Synonyms:1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethylidene)azulene;guaiene;guaiene, (1S-trans)-isomer

Chemical Property of Guaiene

Chemical Property:

• Refractive Index: 1.5000 (estimate)
• Boiling Point: 277.87°C (rough estimate)
• PSA: 0.00000
• Density: 0.8895 (estimate)
• LogP: 4.86930
• Storage Temp.: Amber Vial, Refrigerator, Under inert atmosphere
• Solubility.: Chloroform (Sparingly), Methanol (Slightly)
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 204.187800766
• Heavy Atom Count: 15
• Complexity: 313

Purity/Quality:

99% ^*data from raw suppliers

GUAIENE AldrichCPR ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCC(=C(C)C)CC2=C1CCC2C
• Description: Guaiene has very little odor and a delicate, woody flavor. It is usually prepared by dehydrating guaiol with KHS04. This bicyclic sesquiterpene may be found naturally in patchouli oil and other essential oils in small quantities.
• Uses: β-Guaiene is an essential oil extracted from natural sources and exhibits antimicrobial and antiparasitic activities

Technology Process of Guaiene

There total 2 articles about Guaiene which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

guaiol (489-86-1) → C15H25Cl + (1S,4S,7R)-7-Isopropenyl-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydro-azulene (3691-12-1,53863-54-0) + 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethylidene)azulene (88-84-6)

Guidance literature:

With pyridine; thionyl chloride; at -30 ℃; for 2h; Inert atmosphere;

DOI:10.1002/rcm.4881

Reference yield:

→ 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethylidene)azulene (88-84-6)

Guidance literature:

(-)-Guajol, KHSO4;

upstream raw materials:

guaiol

Refernces