Isoamyl P-tolyl sulfide

Base Information

• Chemical Name: Isoamyl P-tolyl sulfide
• CAS No.: 91638-69-6
• Molecular Formula: C₁₂H₁₈S
• Molecular Weight: 194.341
• European Community (EC) Number: 660-412-7
• Nikkaji Number: J2.585.911A
• Mol file: 91638-69-6.mol

Synonyms:ISOAMYL P-TOLYL SULFIDE;Isopentyl 4-methylphenyl sulfide;SCHEMBL21713291;AKOS024324676;1-methyl-4-[(3-methylbutyl)sulfanyl]benzene

Chemical Property of Isoamyl P-tolyl sulfide

Chemical Property:

• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 194.11292175
• Heavy Atom Count: 13
• Complexity: 123

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)SCCC(C)C

Technology Process of Isoamyl P-tolyl sulfide

There total 6 articles about Isoamyl P-tolyl sulfide 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: 99.0%

para-thiocresol (106-45-6) + i-pentyl bromide (107-82-4) → 3-methylbutyl p-tolyl sulfide (91638-69-6)

Guidance literature:

With potassium carbonate; In acetone; at 20 ℃; for 12h;

DOI:10.1021/ja068808s

Reference yield:

1-lithio-1,1-bis(p-tolylthio)-methane (98215-06-6) + triisobutylaluminum (100-99-2,130565-62-7) + acetyl chloride (75-36-5) → S-(4-methylphenyl) ethanethioate (10436-83-6) + 3-methylbutyl p-tolyl sulfide (91638-69-6)

Guidance literature:

With triisobutylaluminum; In tetrahydrofuran; Product distribution; 1.) 0 deg C, 0.5 h, 2.) 20 deg C, 24 h; var. lithium S,S-thioacetal and trialkyl aluminum;

Reference yield:

toluene-4-sulfonic acid phenyl ester (640-60-8) + (3-methylbutyl)magnesium bromide (4548-78-1) → 3-methylbutyl p-tolyl sulfide (91638-69-6)

Guidance literature:

With diethyl ether; toluene;

upstream raw materials:

toluene-4-sulfonic acid phenyl ester

(3-methylbutyl)magnesium bromide

i-Amyl alcohol

para-thiocresol

Downstream raw materials:

(S_S)-3-methylbutyl p-tolyl sulfoxide

(S,S^S)-1-chloro-3-methylbutyl p-tolyl sulfoxide