Propionic acid, 2-(benzylthio)-2-methyl-

Base Information

• Chemical Name: Propionic acid, 2-(benzylthio)-2-methyl-
• CAS No.: 36038-77-4
• Molecular Formula: C11H14O2S
• Molecular Weight: 210.2927
• DSSTox Substance ID: DTXSID70189598
• Nikkaji Number: J92.637J
• Wikidata: Q83061752
• Mol file: 36038-77-4.mol

Synonyms:36038-77-4;Propionic acid, 2-(benzylthio)-2-methyl-;2-benzylsulfanyl-2-methylpropanoic acid;Sch 1609;2-(benzylsulfanyl)-2-methylpropanoic acid;2-(Benzylthio)-2-methyl-propionic acid;Propanoic acid, 2-methyl-2-[(phenylmethyl)thio]-;2-(Benzylthio)-2-methylpropanoic acid;Acido benzil-alpha-tioisobutirrico [Italian];Acido benzil-alpha-tioisobutirrico;Sch-1609;C11H14NO2S;SCHEMBL9068773;DTXSID70189598;C11-H14-N-O2-S;AKOS017417951;LS-124510;CS-0134694;E81662

Chemical Property of Propionic acid, 2-(benzylthio)-2-methyl-

Chemical Property:

• Vapor Pressure: 4.47E-05mmHg at 25°C
• Melting Point: 131 °C(Solv: water (7732-18-5))
• Boiling Point: 336.2°Cat760mmHg
• PKA: 3.77±0.10(Predicted)
• Flash Point: 157.1°C
• PSA: 62.60000
• Density: 1.165g/cm³
• LogP: 2.78300
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 210.07145086
• Heavy Atom Count: 14
• Complexity: 196

Purity/Quality:

95%,98%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C(=O)O)SCC1=CC=CC=C1

Technology Process of Propionic acid, 2-(benzylthio)-2-methyl-

There total 8 articles about Propionic acid, 2-(benzylthio)-2-methyl- 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: 80.0%

ethyl 2-bromoisobutyrate (600-00-0) + phenylmethanethiol (100-53-8) → S-benzyl-2-mercapto-2-methylpropanoic acid (36038-77-4)

Guidance literature:

ethyl 2-bromoisobutyrate; phenylmethanethiol; With sodium methylate; In ethanol; at 90 ℃; for 3.5h; Inert atmosphere; Schlenk technique;

With sodium hydroxide; In ethanol; Inert atmosphere; Schlenk technique;

DOI:10.1021/jacs.6b03512

Reference yield: 79.0%

2-[(1,3-benzothiazol-2-yl)sulfanyl]-2-methylpropionic acid (65937-38-4) + benzyl bromide (100-39-0) → S-benzyl-2-mercapto-2-methylpropanoic acid (36038-77-4)

Guidance literature:

2-[(1,3-benzothiazol-2-yl)sulfanyl]-2-methylpropionic acid; With tert.-butyl lithium; In tetrahydrofuran; pentane; at -78 ℃; for 1h;

benzyl bromide; In tetrahydrofuran; pentane; at -78 - 0 ℃;

DOI:10.1246/bcsj.79.780

Reference yield:

2-Benzylsulfanyl-2-methyl-propionic acid methyl ester (87122-84-7) → S-benzyl-2-mercapto-2-methylpropanoic acid (36038-77-4)

Guidance literature:

With sodium hydroxide; In methanol; for 5h; Ambient temperature;

upstream raw materials:

benzyl chloride

2-mercapto-2-methylpropanoic acid

α-(Benzylthio)-isobuttersaeure-ethylester

ethyl 2-bromoisobutyrate

Downstream raw materials:

Acetic acid 3-benzylsulfanyl-1,1-dimethyl-2-oxo-propyl ester

S-benzyl-N-(S-benzyl-2-mercapto-2-methylpropanoyl)-L-cysteine

N-(2-benzylthio-2-methylpropanoyl)-S-methyl-L-cysteine

2-Benzylsulfanyl-2,N,N-trimethyl-propionamide