Isobutyl methanesulfonate

Base Information

• Chemical Name: Isobutyl methanesulfonate
• CAS No.: 16156-53-9
• Molecular Formula: C5H12O3S
• Molecular Weight: 152.214
• Hs Code.: 2905199090
• European Community (EC) Number: 812-808-8
• UNII: X7Y6L6AB2M
• DSSTox Substance ID: DTXSID50936547
• Nikkaji Number: J549.617I
• Mol file: 16156-53-9.mol

Synonyms:Isobutyl methanesulfonate;16156-53-9;2-Methylpropyl methanesulfonate;Methanesulfonic acid, 2-methylpropyl ester;X7Y6L6AB2M;CCRIS 9158;2-METHYLPROPYLMETHANESULPHONATE;2-methyl-1-propyl methanesulfonate;Isobutylmethanesulfonate;UNII-X7Y6L6AB2M;SCHEMBL776575;ISOBUTYL METHANESULPHONATE;DTXSID50936547;Methanesulfonic Acid Isobutyl Ester;MFCD07363982;AKOS017343054;2-METHYLPROPYL METHANESULPHONATE;Methanesulfonic acid 2-methylpropyl ester;MS-20581;LS-183703;METHANESULFONIC ACID, ISOBUTYL ESTER;CS-0182150;I1062;METHANESULPHONIC ACID, ISOBUTYL ESTER;EN300-383257;METHANESULPHONIC ACID, 2-METHYLPROPYL ESTER

Chemical Property of Isobutyl methanesulfonate

Chemical Property:

• Vapor Pressure: 0.0714mmHg at 25°C
• Refractive Index: 1.428
• Boiling Point: 236.8 °C at 760 mmHg
• Flash Point: 97 °C
• PSA: 51.75000
• Density: 1.096 g/cm³
• LogP: 1.69940
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 152.05071541
• Heavy Atom Count: 9
• Complexity: 152

Purity/Quality:

98%,99%, ^*data from raw suppliers

Isobutyl Methanesulfonate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)COS(=O)(=O)C

Technology Process of Isobutyl methanesulfonate

There total 3 articles about Isobutyl methanesulfonate 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: 97.0%

→ isobutyl methanesulfonate (16156-53-9)

Guidance literature:

Reference yield: 95.4%

2-methyl-propan-1-ol (78-83-1) + methanesulfonyl chloride (124-63-0) → isobutyl methanesulfonate (16156-53-9)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 10 ℃; Solvent;

Reference yield: 77.0%

2-methyl-propan-1-ol (78-83-1) + Methanesulfonic anhydride (7143-01-3) → isobutyl methanesulfonate (16156-53-9)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 20 ℃; for 12h; Inert atmosphere;

DOI:10.1021/acs.orglett.1c02738

upstream raw materials:

2-methyl-propan-1-ol

methanesulfonyl chloride

Methanesulfonic anhydride

Downstream raw materials:

benzyl 6-deoxy-6-(isobutylsulfonomethyl)-2,3,4-tri-O-benzyl-β-D-glucopyranoside

2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester

1-fluoro-2-methylpropane

isobutene

Refernces

• 1、 -. "New preparation method of febuxostat intermediate". Paragraph 0087-0090; 0118-0120. . Retrieved 2020/03/06.
• 2、 Hansen, Dennis Jul,Manuguerra, Ilenia,Kjelstrup, Michael Brondum,Gothelf, Kurt Vesterager. "Synthesis, dynamic combinatorial chemistry, and PCR amplification of 3'-5' and 3'-6' disulfide-linked oligonucleotides". supporting information. p. 14415 - 14418. Retrieved 2015/02/19.