2,4,4-Trimethyl-3-oxopentanenitrile

Base Information

• Chemical Name: 2,4,4-Trimethyl-3-oxopentanenitrile
• CAS No.: 29509-04-4
• Molecular Formula: C8H13 N O
• Molecular Weight: 139.197
• European Community (EC) Number: 249-672-9
• DSSTox Substance ID: DTXSID00952010
• Nikkaji Number: J250.862A
• Mol file: 29509-04-4.mol

Synonyms:2,4,4-trimethyl-3-oxopentanenitrile;29509-04-4;EINECS 249-672-9;2,4,4-Trimethyl-3-oxovaleronitrile;Pentanenitrile, 2,4,4-trimethyl-3-oxo-;SCHEMBL574131;DTXSID00952010;AKOS008124377;AT25050;CS-0259387;EN300-73150;Z385381434

Chemical Property of 2,4,4-Trimethyl-3-oxopentanenitrile

Chemical Property:

• Vapor Pressure: 0.56mmHg at 25°C
• Boiling Point: 189.8°Cat760mmHg
• Flash Point: 68.6°C
• PSA: 40.86000
• Density: 0.918g/cm³
• LogP: 1.76128
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 139.099714038
• Heavy Atom Count: 10
• Complexity: 179

Purity/Quality:

99% ^*data from raw suppliers

2,4,4-trimethyl-3-oxopentanenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,4,4-Trimethyl-3-oxopentanenitrile

There total 3 articles about 2,4,4-Trimethyl-3-oxopentanenitrile 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: 55.0%

Methyl pivalate (598-98-1) + propiononitrile (107-12-0) → 2,4,4-trimethyl-3-oxopentanenitrile (29509-04-4)

Guidance literature:

With bromobenzene; tetrabutylammonium tetrafluoroborate; In N,N-dimethyl-formamide; electroreduction;

DOI:10.1039/c39920000050

Reference yield:

potassium cyanide (151-50-8) + 1-Cyano-1-tert.-butyl-2-methyloxiran (34916-32-0) → 2,4,4-trimethyl-3-oxopentanenitrile (29509-04-4)

Guidance literature:

In N,N-dimethyl-formamide; at 100 ℃; for 24h;

DOI:10.1021/ja00751a043

Reference yield:

trimethylacetylacetonitrile (59997-51-2) → 2,4,4-trimethyl-3-oxopentanenitrile (29509-04-4)

Guidance literature:

trimethylacetylacetonitrile; With sodium hydride; In N,N-dimethyl-formamide; at 0 ℃; for 0.5h;

methyl halide; In N,N-dimethyl-formamide; at 0 - 20 ℃;

DOI:10.1039/d0cc05807f

upstream raw materials:

potassium cyanide

1-Cyano-1-tert.-butyl-2-methyloxiran

Methyl pivalate

propiononitrile

Downstream raw materials:

3-(tert-butyl)-4-methylisoxazol-5-amine

3-(1,1-dimethylethyl)-4-methyl-5-aminopyrazole