Methyl 3-(methylthio)butanoate

Base Information

• Chemical Name: Methyl 3-(methylthio)butanoate
• CAS No.: 207983-28-6
• Molecular Formula: C₆H₁₂O₂S
• Molecular Weight: 148.226
• UNII: UM3BC6TPHB
• DSSTox Substance ID: DTXSID401020132
• Wikidata: Q27291138
• Metabolomics Workbench ID: 45500
• Mol file: 207983-28-6.mol

Synonyms:Methyl 3-(methylthio)butanoate;207983-28-6;Methyl 3-(methylsulfanyl)butanoate;FEMA no. 4166;Butanoic acid, 3-(methylthio)-, methyl ester;methyl 3-methylsulfanylbutanoate;UM3BC6TPHB;UNII-UM3BC6TPHB;Methyl 3-(methylthio)butanoate [FHFI];3-(Methylthio) butyric acid methyl ester;3-Methylsulfanyl-butyric acid methyl ester;Methyl 3-(methylthio)butanoate, (+/-)-;methyl 3-methylsulanylbutanoate;SCHEMBL18339161;Methyl3-(methylsulfanyl)butanoate;CHEBI:193662;DTXSID401020132;LMFA07010947;Methyl 3-(methylsulfanyl)butanoate #;AKOS010252863;EN300-78520;Q27291138;Z732206678

Chemical Property of Methyl 3-(methylthio)butanoate

Chemical Property:

• Boiling Point: 193.4°Cat760mmHg
• Flash Point: 76.2°C
• PSA: 51.60000
• Density: 1.019g/cm³
• LogP: 1.30100
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 148.05580079
• Heavy Atom Count: 9
• Complexity: 93.1

Purity/Quality:

methyl3-(methylsulfanyl)butanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(CC(=O)OC)SC

Technology Process of Methyl 3-(methylthio)butanoate

There total 1 articles about Methyl 3-(methylthio)butanoate 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:

methyl crotonate (623-43-8,4358-59-2,18707-60-3,130981-57-6) + 1-Nitro-2-methyl-2-thiopseudoharnstoff → Methyl 3-(methylthio)butanoate (207983-28-6)

Guidance literature:

With sodium hydroxide; In water; at 60 ℃; for 1h; Inert atmosphere;

DOI:10.1039/d0ob01783c

Reference yield:

Methyl 3-(methylthio)butanoate (207983-28-6) → C13H14O3S

Guidance literature:

Multi-step reaction with 3 steps

1.1: dihydrogen peroxide / water; methanol

2.1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 1 h / 20 °C / Inert atmosphere

3.1: potassium hydroxide / methanol / Inert atmosphere

3.2: 0.08 h / 20 °C / Inert atmosphere

With oxalyl dichloride; dihydrogen peroxide; N,N-dimethyl-formamide; potassium hydroxide; In methanol; dichloromethane; water;

DOI:10.1039/d0ob01783c

Reference yield:

Methyl 3-(methylthio)butanoate (207983-28-6) → C13H14O3S

Guidance literature:

Multi-step reaction with 4 steps

1.1: dihydrogen peroxide / water; methanol

2.1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 1 h / 20 °C / Inert atmosphere

3.1: potassium hydroxide / methanol / Inert atmosphere

3.2: 0.08 h / 20 °C / Inert atmosphere

4.1: magnesium bromide ethyl etherate; N-ethyl-N,N-diisopropylamine / dichloromethane / 24 h / 20 °C / Inert atmosphere

With oxalyl dichloride; dihydrogen peroxide; magnesium bromide ethyl etherate; N-ethyl-N,N-diisopropylamine; N,N-dimethyl-formamide; potassium hydroxide; In methanol; dichloromethane; water; 4.1: |Baker-Venkataraman Rearrangement;

DOI:10.1039/d0ob01783c

upstream raw materials:

methyl crotonate

Refernces