3,3,3-Trimethoxypropionitrile

Base Information

• Chemical Name: 3,3,3-Trimethoxypropionitrile
• CAS No.: 70138-31-7
• Molecular Formula: C6H11 N O3
• Molecular Weight: 145.158
• DSSTox Substance ID: DTXSID70220415
• Nikkaji Number: J46.559C
• Wikidata: Q63408912
• Mol file: 70138-31-7.mol

Synonyms:3,3,3-trimethoxypropanenitrile;3,3,3-Trimethoxypropionitrile;70138-31-7;SCHEMBL2223922;2-cyano-1,1,1-trimethoxyethane;DTXSID70220415;IPJDXQYLAATRJK-UHFFFAOYSA-N;MFCD16619195;AKOS022341753;SY257806;CS-0246900;FT-0718281;EN300-345970;Q63408912

Chemical Property of 3,3,3-Trimethoxypropionitrile

Chemical Property:

• Vapor Pressure: 0.0796mmHg at 25°C
• Boiling Point: 227°C at 760 mmHg
• Flash Point: 91.2°C
• Density: 1.036
• Storage Temp.: Hygroscopic, Refrigerator, Under inert atmosphere
• Solubility.: Chloroform, Methanol
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 145.07389321
• Heavy Atom Count: 10
• Complexity: 125

Purity/Quality:

99% ^*data from raw suppliers

3,3,3-Trimethoxypropanenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(CC#N)(OC)OC
• Uses: 3,3,3-Trimethoxypropanenitrile is an intermdiate in the synthesis of related compounds of malono- and succinonitriles.

Technology Process of 3,3,3-Trimethoxypropionitrile

There total 6 articles about 3,3,3-Trimethoxypropionitrile 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: 86.0%

methanol (67-56-1) + methyl 2-cyanoacetimidate hydrochloride (53557-70-3) → 2-cyano-1,1,1-trimethoxyethane (70138-31-7)

Guidance literature:

for 12h; Ambient temperature;

DOI:10.1246/bcsj.67.1701

Reference yield:

methyl 2-cyanoacetimidate hydrochloride (53557-70-3) → 2-cyano-1,1,1-trimethoxyethane (70138-31-7)

Guidance literature:

In methanol;

Reference yield:

methanol (67-56-1) → 2-cyano-1,1,1-trimethoxyethane (70138-31-7)

Guidance literature:

DOI:10.1021/ja01169a014

upstream raw materials:

3,3-dichloro-acrylonitrile

sodium methylate

methanol

methyl 2-cyanoacetimidate hydrochloride

Downstream raw materials:

1-cyano-2,2-bis(methoxy)ethylene

cyanoacetic acid

methyl 2-cyanoacetate

malonic acid dimethyl ester