2,2-Dimethyl-3-oxobutanenitrile

Base Information

• Chemical Name: 2,2-Dimethyl-3-oxobutanenitrile
• CAS No.: 37719-02-1
• Molecular Formula: C₆H₉NO
• Molecular Weight: 111.144
• Hs Code.: 2926909090
• European Community (EC) Number: 962-762-9
• DSSTox Substance ID: DTXSID70499447
• Wikidata: Q82350227
• Mol file: 37719-02-1.mol

Synonyms:2,2-Dimethyl-3-oxobutanenitrile;37719-02-1;Butanenitrile, 2,2-dimethyl-3-oxo-;Butanenitrile, 2,2-dimethyl-3-oxo- (9CI);Butanenitrile,2,2-dimethyl-3-oxo-;SCHEMBL1343515;2,2-dimethyl-3-oxobutyronitrile;DTXSID70499447;GWBVNZWGZJJONZ-UHFFFAOYSA-N;2,2-dimethyl-3-oxo-butanenitrile;2,2-Dimethyl-3-oxo-butyronitrile;MFCD18827245;AKOS013568804;DS-17185;CS-0006089;FT-0728622;Y10746;EN300-1655701;A874020;J-506813

Chemical Property of 2,2-Dimethyl-3-oxobutanenitrile

Chemical Property:

• PSA: 40.86000
• LogP: 1.12518
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 111.068413911
• Heavy Atom Count: 8
• Complexity: 149

Purity/Quality:

98%min ^*data from raw suppliers

2,2-Dimethyl-3-oxobutanenitrile 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C(C)(C)C#N

Technology Process of 2,2-Dimethyl-3-oxobutanenitrile

There total 13 articles about 2,2-Dimethyl-3-oxobutanenitrile 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: 25.0%

methanesulfonic acid 1,1-dimethyl-2-oxo-propyl ester → 2,2-dimethyl-3-oxobutanenitrile (37719-02-1)

Guidance literature:

With sodium cyanide; In dimethyl sulfoxide; at 45 ℃;

Reference yield:

C6H11NO2 → 2,2-dimethyl-3-oxobutanenitrile (37719-02-1)

Guidance literature:

With water; In water-d2; Equilibrium constant; Thermodynamic data;

Reference yield:

2,3,3-trimethyloxirane-2-carbonitrile (15344-36-2) → 2,2-dimethyl-3-oxobutanenitrile (37719-02-1)

Guidance literature:

With tetraethylammonium bromide; tetraethylammoniumcyanide; In acetonitrile;

upstream raw materials:

2,3,3-trimethyloxirane-2-carbonitrile

3-chloro-3-methyl-2-butanone

tetraethylammoniumcyanide

3-bromo-3-methyl-2-butanone

Refernces

• 1、 Moriarty, Robert M.,Tao, Anping,Wendler, Angelica,Prakash, Om,Liu, Kaiming,Gilardi, Richard. "Stereoisomers of a simulant of the nerve agent Soman. Synthesis and protein conjugation". . p. 1432 - 1434. Retrieved 1997.
• 2、 -. "PYRROLO [2, 3 - B] PYRAZINE - 7 - CARBOXAMIDE DERIVATIVES AND THEIR USE AS JAK AND SYK INHIBITORS". . . Retrieved 2011/12/04.