Methyl 4-cyanobutanoate

Base Information

• Chemical Name: Methyl 4-cyanobutanoate
• CAS No.: 41126-15-2
• Molecular Formula: C6H9NO2
• Molecular Weight: 127.143
• Hs Code.: 2926909090
• European Community (EC) Number: 828-569-8
• Nikkaji Number: J1.170.032B
• Mol file: 41126-15-2.mol

Synonyms:methyl 4-cyanobutanoate;41126-15-2;Butanoic acid, 4-cyano-, methyl ester;MFCD12168338;Methyl4-Cyanobutanoate;methyl 4-cyanobutyrate;Methyl-4-cyano-butanoat;SCHEMBL5360417;UKLXOVLDIFDCED-UHFFFAOYSA-N;AKOS009489161;AS-32614;SY025759;CS-0216788;EN300-60318;A873131;Z415715362

Chemical Property of Methyl 4-cyanobutanoate

Chemical Property:

• PSA: 50.09000
• LogP: 0.85328
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 127.063328530
• Heavy Atom Count: 9
• Complexity: 133

Purity/Quality:

99% ^*data from raw suppliers

Methyl4-cyanobutanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CCCC#N

Technology Process of Methyl 4-cyanobutanoate

There total 11 articles about Methyl 4-cyanobutanoate 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: 42.0%

adipic acid monomethyl ester (627-91-8) → methyl 4-cyanobutanoate (41126-15-2)

Guidance literature:

With trifluoroacetic acid; trifluoroacetic anhydride; sodium nitrite; at 20 ℃;

Reference yield: 41.0%

methanol (67-56-1) + ethyl 4-cyanobutyrate (10444-38-9) → methyl 4-cyanobutanoate (41126-15-2)

Guidance literature:

With potassium carbonate; at 0 ℃; for 12h; Inert atmosphere;

DOI:10.1021/jo301527t

Reference yield:

4,4-dimethoxy-but-3-enenitrile (59944-01-3) → methyl 4-cyanobutanoate (41126-15-2)

Guidance literature:

With hydrogenchloride;

DOI:10.1021/ja01127a056

upstream raw materials:

methanol

4-cyanobutyric acid

4,4-dimethoxy-but-3-enenitrile

4-cyano-orthobutyric acid trimethyl ester

Downstream raw materials:

4-cyanobutanamide

4-Biphenylcarbonsaeure-<6-(6-cyan-3-hydroxy-1-hexenyl)-3-oxo-2-oxa-7-bicyclo<3.3.0>octylester>

4-Biphenylcarbonsaeure-<6-<(3-cyanpropyl)carbonylvinyl>-3-oxo-2-oxa-7-bicyclo<3.3.0>octylester>

piperidine

Refernces

• 1、 Smushkevich, Y. I.,Smushkevich, V. Y.,Usorov, M. I.. "Efficient One-Step Transformation of Carboxylic Acids to Nitriles with the Carbon Chain Shortened by One Carbon Atom". . p. 1727 - 1736. Retrieved 2007/10/03.