Methyl L-2-isothiocyanato-3-methylbutyrate

Base Information

• Chemical Name: Methyl L-2-isothiocyanato-3-methylbutyrate
• CAS No.: 21055-41-4
• Molecular Formula: C₇H₁₁NO₂S
• Molecular Weight: 173.236
• European Community (EC) Number: 671-292-0
• DSSTox Substance ID: DTXSID40426866
• Mol file: 21055-41-4.mol

Synonyms:Methyl L-2-isothiocyanato-3-methylbutyrate;21055-41-4;methyl (2S)-2-isothiocyanato-3-methylbutanoate;DTXSID40426866;MFCD09025710;AKOS006343971;Methyl N-(sulfanylidenemethylidene)-L-valinate;EN300-1458883;methyl (2S)-2-isothiocyanato-3-methyl-butanoate;A815102;J-013805;Butanoic acid,2-isothiocyanato-3-methyl-,methyl ester;(2S)-2-isothiocyanato-3-methylbutanoic acid methyl ester;16a,21-diacetoxy-9a-fluoro-11b,17a-dihydroxy-1,4-pregnadiene-3,20-dione

Chemical Property of Methyl L-2-isothiocyanato-3-methylbutyrate

Chemical Property:

• Vapor Pressure: 0.0667mmHg at 25°C
• Boiling Point: 230.2°Cat760mmHg
• Flash Point: 93°C
• PSA: 70.75000
• Density: 1.08g/cm³
• LogP: 1.28680
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 173.05104977
• Heavy Atom Count: 11
• Complexity: 185

Purity/Quality:

97% ^*data from raw suppliers

methylN-(thioxomethylene)valinate ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(C(=O)OC)N=C=S
• Isomeric SMILES: CC(C)[C@@H](C(=O)OC)N=C=S

Technology Process of Methyl L-2-isothiocyanato-3-methylbutyrate

There total 3 articles about Methyl L-2-isothiocyanato-3-methylbutyrate 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:

C7H12NO2S2(1-)*K(1+) → 2-isothiocyanato-3-methyl-butyric acid methyl ester (114877-91-7,21055-41-4)

Guidance literature:

With sodium persulfate; potassium carbonate; In water; at 20 ℃; for 1h; chemoselective reaction; Green chemistry;

DOI:10.1039/c8gc02261e

Reference yield:

carbon disulfide (75-15-0,12122-00-8) + DL-valine methyl ester hydrochloride (5619-05-6,6306-52-1,7146-15-8) → 2-isothiocyanato-3-methyl-butyric acid methyl ester (114877-91-7,21055-41-4)

Guidance literature:

With triethylamine; dicyclohexyl-carbodiimide;

Reference yield:

→ 2-isothiocyanato-3-methyl-butyric acid methyl ester (114877-91-7,21055-41-4)

Guidance literature:

Valin 1) Veresterung; 2) CS2, Et3N; 3) Chlorameisensaeureester; 4) Zers.;

DOI:10.1016/S0040-4039(00)89567-2

upstream raw materials:

carbon disulfide

DL-valine methyl ester hydrochloride

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