2-Cyano-3-methyl-2-butenoic Acid

Base Information

• Chemical Name: 2-Cyano-3-methyl-2-butenoic Acid
• CAS No.: 759-21-7
• Molecular Formula: C6H7 N O2
• Molecular Weight: 125.127
• Hs Code.: 2926909090
• NSC Number: 98287
• DSSTox Substance ID: DTXSID40294805
• Mol file: 759-21-7.mol

Synonyms:2-Cyano-3-methyl-2-butenoic Acid;759-21-7;2-cyano-3-methylbut-2-enoic acid;2-Butenoic acid, 2-cyano-3-methyl-;MFCD00192788;2-Cyano-3-methyl-2-butenoicAcid;NSC98287;NCIOpen2_001761;SCHEMBL1437550;DTXSID40294805;2-cyano-3-methyl-but-2-enoic acid;AC1589;NSC-98287;AKOS006379377;CS-11708;SY028623;CS-0313147;FT-0721020;A865591

Chemical Property of 2-Cyano-3-methyl-2-butenoic Acid

Chemical Property:

• Vapor Pressure: 0.000668mmHg at 25°C
• Melting Point: 132-134 °C
• Boiling Point: 286.6°Cat760mmHg
• PKA: 2.26±0.44(Predicted)
• Flash Point: 127.1°C
• PSA: 61.09000
• Density: 1.15g/cm³
• LogP: 0.93098
• Storage Temp.: 2-8°C
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 125.047678466
• Heavy Atom Count: 9
• Complexity: 202

Purity/Quality:

99% ^*data from raw suppliers

2-Cyano-3-methyl-2-butenoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=C(C#N)C(=O)O)C

Technology Process of 2-Cyano-3-methyl-2-butenoic Acid

There total 4 articles about 2-Cyano-3-methyl-2-butenoic Acid 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: 60.0%

cyanoacetic acid (372-09-8) + acetone (67-64-1) → 2-cyano-3-methylbut-2-enoic acid (759-21-7)

Guidance literature:

With ammonium acetate; In toluene; at 50 ℃; for 10h;

Reference yield:

ethyl isopropylidenecyanoacetate (759-58-0) → 2-cyano-3-methylbut-2-enoic acid (759-21-7)

Guidance literature:

With hydrogenchloride;

Reference yield:

piperidine hydrochloride (6091-44-7) + cyanoacetic acid (372-09-8) + acetone (67-64-1) → 2-cyano-3-methylbut-2-enoic acid (759-21-7)

Guidance literature:

upstream raw materials:

piperidine hydrochloride

cyanoacetic acid

acetone

ethyl isopropylidenecyanoacetate

Downstream raw materials:

2-Cyano-3-methylbutanoic acid

3,3-dimethyl-heptanenitrile

3,3-dimethylacrylonitrile

β,β-dimethyl-β-phenylpropionitrile

Refernces

• 1、 -. "FGFR4 Inhibitor. Compositions and their use in pharmaceutical preparations". Paragraph 0081-0084. . Retrieved 2021/10/27.