2-(2,6-Dimethyl-1,5-heptadien-1-yl)-1,3-oxathiolane

Base Information

• Chemical Name: 2-(2,6-Dimethyl-1,5-heptadien-1-yl)-1,3-oxathiolane
• CAS No.: 94021-44-0
• Molecular Formula: C₁₂H₂₀OS
• Molecular Weight: 212.356
• European Community (EC) Number: 301-439-3
• Nikkaji Number: J367.928D
• Mol file: 94021-44-0.mol

Synonyms:94021-44-0;EINECS 301-439-3;2-(2,6-Dimethyl-1,5-heptadien-1-yl)-1,3-oxathiolane

Chemical Property of 2-(2,6-Dimethyl-1,5-heptadien-1-yl)-1,3-oxathiolane

Chemical Property:

• Vapor Pressure: 0.00212mmHg at 25°C
• Boiling Point: 299.5°Cat760mmHg
• Flash Point: 134.9°C
• PSA: 34.53000
• Density: 1.023g/cm³
• LogP: 3.76860
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 212.12348643
• Heavy Atom Count: 14
• Complexity: 227

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CCCC(=CC1OCCS1)C)C
• Isomeric SMILES: CC(=CCC/C(=C/C1OCCS1)/C)C

Technology Process of 2-(2,6-Dimethyl-1,5-heptadien-1-yl)-1,3-oxathiolane

There total 3 articles about 2-(2,6-Dimethyl-1,5-heptadien-1-yl)-1,3-oxathiolane 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: 89.0%

3,7-dimethyl-2,6-octadienal (141-27-5,96680-15-8) + 2-hydroxyethanethiol (60-24-2) → trans-2-[2,6-dimethylhepta-1,5-dienyl]-1,3-oxathiolane (94021-44-0)

Guidance literature:

With [bmim]BF₄; at 27 ℃; for 3.5h;

DOI:10.1246/cl.2003.672

Reference yield:

2-hydroxyethanethiol (60-24-2) + (E/Z)-3,7-dimethyl-2,6-octadienal (5392-40-5,96680-15-8) → cis-2-[2,6-dimethylhepta-1,5-dienyl]-1,3-oxathiolane (94021-44-0) + trans-2-[2,6-dimethylhepta-1,5-dienyl]-1,3-oxathiolane (94021-44-0)

Guidance literature:

With aminopropylated silica gel hydrochloride; trimethyl orthoformate; In dichloromethane; for 1.5h; Title compound not separated from byproducts; Heating;

DOI:10.1016/S0040-4020(02)01428-X

Reference yield:

2-hydroxyethanethiol (60-24-2) + (E/Z)-3,7-dimethyl-2,6-octadienal (5392-40-5,96680-15-8) → cis-2-[2,6-dimethylhepta-1,5-dienyl]-1,3-oxathiolane (94021-44-0) + trans-2-[2,6-dimethylhepta-1,5-dienyl]-1,3-oxathiolane (94021-44-0)

Guidance literature:

With aminopropylated silica gel hydrochloride; trimethyl orthoformate; In dichloromethane; for 1.5h; Title compound not separated from byproducts; Heating;

DOI:10.1016/S0040-4020(02)01428-X

upstream raw materials:

2-hydroxyethanethiol

(E/Z)-3,7-dimethyl-2,6-octadienal

3,7-dimethyl-2,6-octadienal

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