Ethyl 2-cyano-3-methylhept-4-ynoate

Base Information

• Chemical Name: Ethyl 2-cyano-3-methylhept-4-ynoate
• CAS No.: 61791-94-4
• Molecular Formula: C11H15 N O2
• Molecular Weight: 193.246
• Hs Code.: 2926909090
• European Community (EC) Number: 263-209-8
• DSSTox Substance ID: DTXSID20977366
• Nikkaji Number: J306.894C
• Mol file: 61791-94-4.mol

Synonyms:Ethyl 2-cyano-3-methylhept-4-ynoate;61791-94-4;EINECS 263-209-8;DTXSID20977366;2-Cyano-3-methyl-4-heptynoic acid ethyl ester;4-Hetynoic acid, 2-cyano-3-methyl-, ethyl ester

Chemical Property of Ethyl 2-cyano-3-methylhept-4-ynoate

Chemical Property:

• Vapor Pressure: 0.000505mmHg at 25°C
• Boiling Point: 313.2°Cat760mmHg
• Flash Point: 146°C
• PSA: 50.09000
• Density: 1.011g/cm³
• LogP: 1.73878
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 193.110278721
• Heavy Atom Count: 14
• Complexity: 299

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 2-cyano-3-methylhept-4-ynoate

There total 2 articles about Ethyl 2-cyano-3-methylhept-4-ynoate 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:

(+/-)-2-bromohex-3-yne (109-48-8) + sodium cyanoacetic acid ethyl ester (18852-51-2) → 2-cyano-3-methyl-hept-4-ynoic acid ethyl ester (61791-94-4)

Guidance literature:

With ethanol;

Reference yield:

→ 2-cyano-3-methyl-hept-4-ynoic acid ethyl ester (61791-94-4)

Guidance literature:

Na-Verb. v. Cyanessigsaeure-ethylester, 2-Brom-hexin-3, A.;

DOI:10.1021/jo01080a015

upstream raw materials:

(+/-)-2-bromohex-3-yne

sodium cyanoacetic acid ethyl ester