(2s)-2-Isothiocyanato-4-methyl-pentanoic acid methyl ester

Base Information

• Chemical Name: (2s)-2-Isothiocyanato-4-methyl-pentanoic acid methyl ester
• CAS No.: 21055-43-6
• Molecular Formula: C₈H₁₃NO₂S
• Molecular Weight: 187.263
• Hs Code.: 2930909090
• European Community (EC) Number: 671-294-1
• DSSTox Substance ID: DTXSID60943363
• Mol file: 21055-43-6.mol

Synonyms:Methyl L-2-isothiocyanato-4-methylvalerate;21055-43-6;(2s)-2-isothiocyanato-4-methyl-pentanoic acid methyl ester;206761-74-2;methyl (2S)-2-isothiocyanato-4-methylpentanoate;SCHEMBL13955558;DTXSID60943363;MFCD09025712;AKOS006343972;FS-4669;Methyl N-(sulfanylidenemethylidene)leucinate;A4487;(S)-methyl 2-isothiocyanato-4-methylpentanoate;EN300-1458882;A815103;methyl (2S)-2-isothiocyanato-4-methyl-pentanoate;J-013806;(2S)-2-isothiocyanato-4-methyl-Pentanoicacidmethylester

Chemical Property of (2s)-2-Isothiocyanato-4-methyl-pentanoic acid methyl ester

Chemical Property:

• Vapor Pressure: 0.0235mmHg at 25°C
• Boiling Point: 249°Cat760mmHg
• Flash Point: 104.4°C
• PSA: 70.75000
• Density: 1.06g/cm³
• LogP: 1.67690
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 187.06669983
• Heavy Atom Count: 12
• Complexity: 197

Purity/Quality:

98%min ^*data from raw suppliers

Methyl L-2-isothiocyanato-4-methylvalerate 98% ^*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)CC(C(=O)OC)N=C=S
• Isomeric SMILES: CC(C)C[C@@H](C(=O)OC)N=C=S

Technology Process of (2s)-2-Isothiocyanato-4-methyl-pentanoic acid methyl ester

There total 1 articles about (2s)-2-Isothiocyanato-4-methyl-pentanoic acid methyl ester 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:

→ N-Thiocarbonyl-leucin-methylester (21055-43-6)

Guidance literature:

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

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

Refernces

• 1、 Halpern,Close,Wegmann,Westley. "Gas chromatography of amino acids as N-thiocarbonyl ester derivatives.". . p. 3119 - 3122. Retrieved 2007/10/04.