Ethyl 2-isocyanato-3-methylbutanoate

Base Information

• Chemical Name: Ethyl 2-isocyanato-3-methylbutanoate
• CAS No.: 5296-78-6
• Molecular Formula: C8H13NO3
• Molecular Weight: 0
• Hs Code.: 2929109000
• DSSTox Substance ID: DTXSID60967428
• Nikkaji Number: J1.739.468A
• Mol file: 5296-78-6.mol

Synonyms:ethyl 2-isocyanato-3-methylbutanoate;13794-39-3;ETHYL 2-ISOCYANATO-3-METHYLBUTYRATE;5296-78-6;ethyl N-(oxomethylidene)valinate;ethyl N-(oxomethylene)valinate;2-Isocyanato-3-methyl-butyric acid ethyl ester;ETHYL 2-ISOCYANATO-3-METHYLBUTYRATE, 97;SCHEMBL1279107;DTXSID60967428;LXPOIQVGVGYFJA-UHFFFAOYSA-N;ethyl 2-isocyanato-3-methybutyrate;MFCD00078478;STK504623;AKOS005171731;ETHYL2-ISOCYANATO-3-METHYLBUTYRATE;BB 0260956;FT-0625956;FT-0761966;2-Isocyanato-3-methylbutanoic acid ethyl ester;A922218;Ethyl 2-isocyanato-3-methylbutanoate, AldrichCPR

Chemical Property of Ethyl 2-isocyanato-3-methylbutanoate

Chemical Property:

• Refractive Index: 1.459
• Boiling Point: 203.1°Cat760mmHg
• Flash Point: 68.7°C
• PSA: 55.73000
• Density: 1.04g/cm³
• LogP: 0.90990
• Sensitive.: Moisture Sensitive
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 171.08954328
• Heavy Atom Count: 12
• Complexity: 195

Purity/Quality:

99% ^*data from raw suppliers

Ethyl 2-isocyanato-3-methylbutyrate, 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/22:Harmful by inhalation and if swallowed.; R36/37/38:Irritating to eyes, respiratory system and skin.; R42:Ma
• Hazard Codes: R20/22:Harmful by inhalation and if swallowed.; R36/37/38:Irritating to eyes, respiratory system and skin.; R42:Ma
• Statements: 20/22-36/37/38-42
• Safety Statements: 23-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(C(C)C)N=C=O

Technology Process of Ethyl 2-isocyanato-3-methylbutanoate

There total 9 articles about Ethyl 2-isocyanato-3-methylbutanoate 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%

phosgene (75-44-5) + ethyl 2-(trimethylsiloxycarbonylamino)-3-methylbutanoate → N-carbonyl-valine ethyl ester (13794-39-3,5296-78-6)

Guidance literature:

phosgene; ethyl 2-(trimethylsiloxycarbonylamino)-3-methylbutanoate; In toluene; at 0 ℃;

In toluene; at 0 - 50 ℃; Further stages.;

DOI:10.1134/S1070363207040135

Reference yield:

bis(trichloromethyl) carbonate (32315-10-9) + valine ethyl ester hydrochloride (17609-47-1,23358-42-1,73913-64-1) → N-carbonyl-valine ethyl ester (13794-39-3,5296-78-6)

Guidance literature:

With triethylamine; In dichloromethane; at -10 - 0 ℃;

DOI:10.1081/SCC-120003632

Reference yield:

phosgene (75-44-5) + valine ethyl ester (13893-45-3) → N-carbonyl-valine ethyl ester (13794-39-3,5296-78-6)

Guidance literature:

valine ethyl ester; With hydrogenchloride; for 0.5h;

phosgene; at 20 ℃; for 12h;

DOI:10.1016/S0960-894X(01)00586-8

upstream raw materials:

phosgene

valine ethyl ester hydrochloride

N-phenylsulfanylcarbonyl-DL-valine ethyl ester

valine ethyl ester

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