2-Cyano-2-methylpropanoic acid

Base Information

• Chemical Name: 2-Cyano-2-methylpropanoic acid
• CAS No.: 22426-30-8
• Molecular Formula: C5H7 N O2
• Molecular Weight: 113.116
• Hs Code.: 2926909090
• European Community (EC) Number: 810-620-0
• DSSTox Substance ID: DTXSID80463634
• Nikkaji Number: J137.950J
• Wikidata: Q82288616
• Mol file: 22426-30-8.mol

Synonyms:2-CYANO-2-METHYLPROPANOIC ACID;22426-30-8;2-cyano-2,2-dimethylacetic acid;2-cyano-2-methyl-propanoic Acid;MFCD11100210;2-cyano-2-methylpropanoicacid;Propanoic acid, 2-cyano-2-methyl-;dimethylcyanoacetic acid;SCHEMBL536361;DTXSID80463634;DZDVNAVPCCNJRK-UHFFFAOYSA-N;XAA42630;AKOS005072228;DC-0839;SB35578;AM807025;SY042840;CS-0066959;FT-0680930;2-cyano-2,2-dimethylacetic acid, AldrichCPR;EN300-42529;J-509187;Z426041322

Chemical Property of 2-Cyano-2-methylpropanoic acid

Chemical Property:

• Vapor Pressure: 0.00516mmHg at 25°C
• Melting Point: 153-155°
• Refractive Index: 1.45
• Boiling Point: 255°Cat760mmHg
• PKA: pKa: 2.422(25°C)
• Flash Point: 108°C
• PSA: 61.09000
• Density: 1.141g/cm³
• LogP: 0.62078
• Sensitive.: Moisture Sensitive
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 113.047678466
• Heavy Atom Count: 8
• Complexity: 151

Purity/Quality:

97% ^*data from raw suppliers

2-Cyano-2-methylpropanoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C#N)C(=O)O

Technology Process of 2-Cyano-2-methylpropanoic acid

There total 11 articles about 2-Cyano-2-methylpropanoic 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: 96.7%

methyl 2,2-dimethyl-cyanoacetate (72291-30-6) → 2-cyano-2-methylpropanoic acid (22426-30-8)

Guidance literature:

With methanol; potassium hydroxide; at 20 ℃; for 1h;

Reference yield: 95.0%

2-cyano-2-methyl-propionic acid ethyl ester (1572-98-1) → 2-cyano-2-methylpropanoic acid (22426-30-8)

Guidance literature:

2-cyano-2-methyl-propionic acid ethyl ester; With methanol; lithium hydroxide; water; at 20 ℃; for 1h;

With hydrogenchloride; water;

Reference yield: 94.0%

2,2-dimethylmalononitrile (7321-55-3) → 2-cyano-2-methylpropanoic acid (22426-30-8)

Guidance literature:

enzyme from Synechocystis sp. PCC 6803; In phosphate buffer; at 30 ℃; for 12h;

DOI:10.1002/ejoc.200600699

upstream raw materials:

2-cyano-2-methyl-propionic acid ethyl ester

3-hydroxy-2,2-dimethylpropionitrile

3-acetoxy-2,2-dimethyl-propionitrile

2,2-dimethylmalononitrile

Downstream raw materials:

N-(1-cyano-1-methylethyl)-2-methylpropanamide

C₁₉H₁₉N₃O₄S

3-hydroxy-2,2-dimethylpropionitrile

N-(4-{[[2-tert-butyl-1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-benzimidazol-5-yl](methyl)amino]sulfonyl}phenyl)-2-cyano-2-methylpropanamide