1,4-Butanediyl bis(cyanoacetate)

Base Information

• Chemical Name: 1,4-Butanediyl bis(cyanoacetate)
• CAS No.: 42270-85-9
• Molecular Formula: C₁₀H₁₂N₂O₄
• Molecular Weight: 224.216
• European Community (EC) Number: 255-744-0
• NSC Number: 122397,70103
• DSSTox Substance ID: DTXSID00195102
• Nikkaji Number: J278.374F
• Wikidata: Q83067969
• Mol file: 42270-85-9.mol

Synonyms:1,4-Butanediyl bis(cyanoacetate);42270-85-9;EINECS 255-744-0;AI3-26923;NSC70103;NCIOpen2_003433;SCHEMBL20368988;DTXSID00195102;Bis(cyanoacetic acid)1,4-butanediyl;NSC 70103;NSC-70103;NSC122397;AKOS024335032;NSC 122397;NSC-122397;1,4-BUTANEDIOL BIS(CYANOACETATE);Acetic acid, cyano-, 1,4-butanediyl ester

Chemical Property of 1,4-Butanediyl bis(cyanoacetate)

Chemical Property:

• Vapor Pressure: 8.06E-08mmHg at 25°C
• Boiling Point: 436.5°Cat760mmHg
• PKA: 2.68±0.10(Predicted)
• Flash Point: 190.6°C
• PSA: 100.18000
• Density: 1.196g/cm³
• LogP: 0.68036
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 224.07970687
• Heavy Atom Count: 16
• Complexity: 299

Purity/Quality:

99% ^*data from raw suppliers

1,4-BUTANEDIOL BIS(CYANOACETATE) 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1,4-Butanediyl bis(cyanoacetate)

There total 1 articles about 1,4-Butanediyl bis(cyanoacetate) 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: 58.0%

Butane-1,4-diol (110-63-4) + methyl 2-cyanoacetate (105-34-0) → cyanoacetic acid 4-(2-cyanoacetoxy)butyl ester (42270-85-9)

Guidance literature:

With tetrabutoxytitanium; at 100 ℃; for 12h;

DOI:10.1021/jm040208l

upstream raw materials:

Butane-1,4-diol

methyl 2-cyanoacetate

Refernces