sec-Butyl p-tolyl sulfide

Base Information

• Chemical Name: sec-Butyl p-tolyl sulfide
• CAS No.: 54576-40-8
• Molecular Formula: C11H16S
• Molecular Weight: 180.314
• Hs Code.: 2930909090
• NSC Number: 194875
• DSSTox Substance ID: DTXSID80307741
• Nikkaji Number: J101.848E
• Mol file: 54576-40-8.mol

Synonyms:sec-Butyl p-tolyl sulfide;4-(sec-Butylthio)toluene;54576-40-8;Benzene, 1-methyl-4-[(1-methylpropyl)thio]-;4-Methyl-1-(2-methyl-1-thiabutyl)benzene;NSC194875;DTXSID80307741;WVCDEKCBKRHTQY-UHFFFAOYSA-N;NSC-194875;1-(Sec-butylsulfanyl)-4-methylbenzene #

Chemical Property of sec-Butyl p-tolyl sulfide

Chemical Property:

• Vapor Pressure: 0.0308mmHg at 25°C
• Boiling Point: 252.4°Cat760mmHg
• Flash Point: 104.5°C
• PSA: 25.30000
• Density: 0.96g/cm³
• LogP: 3.88560
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 180.09727168
• Heavy Atom Count: 12
• Complexity: 114

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)SC1=CC=C(C=C1)C

Technology Process of sec-Butyl p-tolyl sulfide

There total 4 articles about sec-Butyl 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:

di-sec-butyl oxalate (13784-89-9) + para-thiocresol (106-45-6) → 1-methyl-1-propyl-4-methylphenyl sulfide (54576-40-8)

Guidance literature:

With sodium carbonate; Yield given. Multistep reaction; 1) DMF, 10 min, heating, 2) 30 min, reflux;

DOI:10.1016/S0040-4020(01)87933-3

Reference yield:

sodium p-thiocresolate (10486-08-5) → 1-methyl-1-propyl-4-methylphenyl sulfide (54576-40-8)

Guidance literature:

at 110 - 120 ℃;

DOI:10.1021/ja01303a506

Reference yield:

s-butyl bromide (78-76-2,5787-31-5) + para-thiocresol (106-45-6) → 1-methyl-1-propyl-4-methylphenyl sulfide (54576-40-8)

Guidance literature:

With sodium hydroxide;

DOI:10.1021/ja01564a020

upstream raw materials:

s-butyl bromide

para-thiocresol

di-sec-butyl oxalate

ethyl (p-tolyl)sulfoxide

Downstream raw materials:

sec-butyl p-tolyl sulfoxide