3,3-Dimethyloxirane-2-carbonitrile

Base Information

• Chemical Name: 3,3-Dimethyloxirane-2-carbonitrile
• CAS No.: 6509-07-5
• Molecular Formula: C5H7NO
• Molecular Weight: 97.1167
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID80455271
• Nikkaji Number: J1.740.301J
• Mol file: 6509-07-5.mol

Synonyms:3,3-dimethyloxirane-2-carbonitrile;6509-07-5;3,3-Dimethyl-oxirane-2-carbonitrile;Oxiranecarbonitrile, 3,3-dimethyl-;3,3-dimethyl-oxiranecarbonitrile;DTXSID80455271;3,3-dimethyl-2-oxiranecarbonitrile;MFCD00101214;AKOS006273861;EN300-135091;Z1198150592

Chemical Property of 3,3-Dimethyloxirane-2-carbonitrile

Chemical Property:

• Vapor Pressure: 2.129mmHg at 25°C
• Boiling Point: 162.798oC at 760 mmHg
• Flash Point: 62.629oC
• PSA: 36.32000
• Density: 1.038g/cm3
• LogP: 0.68738
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 97.052763847
• Heavy Atom Count: 7
• Complexity: 130

Purity/Quality:

95% ^*data from raw suppliers

3,3-DIMETHYL-OXIRANE-2-CARBONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(O1)C#N)C

Technology Process of 3,3-Dimethyloxirane-2-carbonitrile

There total 3 articles about 3,3-Dimethyloxirane-2-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: 61.0%

chloroacetonitrile (107-14-2) + acetone (67-64-1) → 3,3-dimethyloxirane-2-carbonitrile (6509-07-5)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; at 20 - 30 ℃; for 0.25h;

Reference yield:

2-chloroisobutyraldehyde (917-93-1) + sodium cyanide (143-33-9,25596-52-5) → 3,3-dimethyloxirane-2-carbonitrile (6509-07-5)

Guidance literature:

Reference yield:

→ 3,3-dimethyloxirane-2-carbonitrile (6509-07-5)

Guidance literature:

α-Chlor-isobutanal, NaCN;

DOI:10.1016/S0040-4039(00)72407-5

upstream raw materials:

chloroacetonitrile

acetone

2-chloroisobutyraldehyde

sodium cyanide

Downstream raw materials:

3-Hydroxy-3-methyl-2-phenyl-butyronitril

3-hydroxy-3-methylbutyronitrile

isobutyraldehyde

2-amino-3-fluoro-3-methylbutanoic acid