3-(Methylthio)propionic acid

Base Information

• Chemical Name: 3-(Methylthio)propionic acid
• CAS No.: 646-01-5
• Molecular Formula: C4H8O2S
• Molecular Weight: 120.172
• Hs Code.: 29309090
• European Community (EC) Number: 211-460-9
• UNII: F523ALI47D
• DSSTox Substance ID: DTXSID70862354
• Nikkaji Number: J22.485E
• Wikidata: Q27105456
• Metabolomics Workbench ID: 1890
• ChEMBL ID: CHEMBL116212
• Mol file: 646-01-5.mol

Synonyms:3-methylmercaptopropionate;3-methylthiopropionate;3-methylthiopropionate sodium salt;3-methylthiopropionic acid

Chemical Property of 3-(Methylthio)propionic acid

Chemical Property:

• Vapor Pressure: 0.00741mmHg at 25°C
• Melting Point: 16°C
• Refractive Index: 1.4884
• Boiling Point: 249.2 °C at 760 mmHg
• PKA: 4.29±0.10(Predicted)
• Flash Point: 104.5 °C
• PSA: 52.32000
• Density: 1.164 g/cm³
• LogP: 1.67190
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 120.02450067
• Heavy Atom Count: 7
• Complexity: 62.7

Purity/Quality:

99% ^*data from raw suppliers

3-(Methylthio)propionic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R34:Causes burns.
• Hazard Codes: R34:Causes burns.
• Statements: 34
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSCCC(=O)O

Technology Process of 3-(Methylthio)propionic acid

There total 20 articles about 3-(Methylthio)propionic acid 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%

methyl 3-(methylthio)propionate (13532-18-8) → 3-(methylsulfanyl)propionic acid (646-01-5)

Guidance literature:

With sodium hydroxide; In water; at 65 ℃; for 1h;

DOI:10.1002/poc.3741

Reference yield: 95.3%

sodium 2-propenoate (7446-81-3) + sodium thiomethoxide (5188-07-8) → 3-(methylsulfanyl)propionic acid (646-01-5)

Guidance literature:

sodium 2-propenoate; sodium thiomethoxide; at 30 - 45 ℃; for 3h;

With hydrogenchloride; In chloroform; water; at 20 ℃; for 0.5h; pH=2-3; Temperature; Reagent/catalyst;

Reference yield: 94.0%

3-mercaptopropionic acid + methyl iodide (74-88-4) → 3-(methylsulfanyl)propionic acid (646-01-5)

Guidance literature:

With potassium hydroxide; In methanol; at 0 - 20 ℃;

DOI:10.1039/c7ob00913e

upstream raw materials:

3-(methylthio)propanoic acid ethyl ester

methylthiol

acrylonitrile

dimethyl sulfate

Downstream raw materials:

3-(methylthio)propanoic acid ethyl ester

methylthiol

dimethylsulfide

3-(methylthio)propionyl chloride