2-Methylbutyl 4-methylbenzenesulfonate

Base Information

• Chemical Name: 2-Methylbutyl 4-methylbenzenesulfonate
• CAS No.: 63526-71-6
• Molecular Formula: C12H18O3S
• Molecular Weight: 242.339
• NSC Number: 177492
• DSSTox Substance ID: DTXSID50886619
• Mol file: 63526-71-6.mol

Synonyms:63526-71-6;2-methylbutyl 4-methylbenzenesulfonate;p-toluenesulfonic acid 2-methylbutyl ester;2-methylbutyl 4-methylbenzene-1-sulfonate;1-Butanol, 2-methyl-, 4-methylbenzenesulfonate;1-Butanol, 2-methyl-, 1-(4-methylbenzenesulfonate);NSC177492;2-methylbutyl tosylate;2-methylbutyl p-toluenesufonate;SCHEMBL4202231;2-methylbutyl p-toluenesulfonate;DTXSID50886619;NSC-177492;(+)-beta-methylbutyl-4-toluenesulfonate;FT-0639449;EN300-7226878;1-Butanol, 2-methyl-, 4-methylbenzenesulfonate, (.+.)-

Chemical Property of 2-Methylbutyl 4-methylbenzenesulfonate

Chemical Property:

• Vapor Pressure: 0.000135mmHg at 25°C
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 242.09766561
• Heavy Atom Count: 16
• Complexity: 284

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)COS(=O)(=O)C1=CC=C(C=C1)C

Technology Process of 2-Methylbutyl 4-methylbenzenesulfonate

There total 4 articles about 2-Methylbutyl 4-methylbenzenesulfonate 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: 100.0%

(+/-)-2-methyl-1-butanol (137-32-6) + p-toluenesulfonyl chloride (98-59-9) → p-toluenesulfonic acid 2-methylbutyl ester (63526-71-6)

Guidance literature:

With pyridine; at 0 - 5 ℃; for 3h;

DOI:10.1271/bbb.90805

Reference yield: 76.0%

(+/-)-2-methyl-1-butanol (137-32-6) + sodium 4-methylbenzenesulfinate (824-79-3) → p-toluenesulfonic acid 2-methylbutyl ester (63526-71-6)

Guidance literature:

With [bis(acetoxy)iodo]benzene; In dichloromethane; at 20 ℃; for 0.25h;

DOI:10.3762/bjoc.14.101

Reference yield: 72.0%

→ 4-[(S)-2-methyl-1-butoxy]phenol (67599-20-6) + p-toluenesulfonic acid 2-methylbutyl ester (63526-71-6)

Guidance literature:

upstream raw materials:

(+/-)-2-methyl-1-butanol

p-toluenesulfonyl chloride

sodium 4-methylbenzenesulfinate

Downstream raw materials:

4-[(S)-2-methyl-1-butoxy]phenol

1-iodo-2-methyl-butane

4,8-dimethyldecan-1-al

8-methyldec-1-ene