5-Methyl-2-oxotetrahydrofuran-3-carbonitrile

Base Information

• Chemical Name: 5-Methyl-2-oxotetrahydrofuran-3-carbonitrile
• CAS No.: 76263-39-3
• Molecular Formula: C₆H₇NO₂
• Molecular Weight: 125.127
• NSC Number: 128079
• DSSTox Substance ID: DTXSID10299084
• Mol file: 76263-39-3.mol

Synonyms:5-methyl-2-oxotetrahydrofuran-3-carbonitrile;76263-39-3;NSC128079;SCHEMBL12934466;DTXSID10299084;NSC-128079

Chemical Property of 5-Methyl-2-oxotetrahydrofuran-3-carbonitrile

Chemical Property:

• Vapor Pressure: 0.000165mmHg at 25°C
• Boiling Point: 330.5°Cat760mmHg
• Flash Point: 155.8°C
• Density: 1.16g/cm³
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 125.047678466
• Heavy Atom Count: 9
• Complexity: 179

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC(C(=O)O1)C#N

Technology Process of 5-Methyl-2-oxotetrahydrofuran-3-carbonitrile

There total 4 articles about 5-Methyl-2-oxotetrahydrofuran-3-carbonitrile 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: 66.0%

2-amino-4,5-dihydro-5-methyl-3-furancarbonitrile (59790-76-0) → α-cyano-γ-valerolactone (76263-39-3)

Guidance literature:

With acid;

Reference yield:

ethyl 2-cyanoacetate (105-56-6) + methyloxirane (75-56-9,16033-71-9) → α-cyano-γ-valerolactone (76263-39-3)

Guidance literature:

With ethanol; sodium ethanolate;

DOI:10.1021/ja01222a034

Reference yield:

ethanol (64-17-5) + sodium cyanoacetic acid ethyl ester (18852-51-2) + methyloxirane (75-56-9,16033-71-9) → α-cyano-γ-valerolactone (76263-39-3)

Guidance literature:

DOI:10.1021/ja01222a034

upstream raw materials:

ethyl 2-cyanoacetate

methyloxirane

ethanol

sodium cyanoacetic acid ethyl ester

Downstream raw materials:

4-Amino-3-(2-hydroxy-propyl)-1H-benzo[4,5]imidazo[1,2-a]pyrimidin-2-one