Ethyl 6-cyanohexanoate

Base Information

• Chemical Name: Ethyl 6-cyanohexanoate
• CAS No.: 10137-65-2
• Molecular Formula: C9H15NO2
• Molecular Weight: 169.224
• Hs Code.: 2926909090
• NSC Number: 92771
• UNII: 1A0611B745
• DSSTox Substance ID: DTXSID50143875
• Nikkaji Number: J49.411I
• Wikidata: Q27252139
• Mol file: 10137-65-2.mol

Synonyms:Ethyl 6-cyanohexanoate;6-Cyanohexanoic acid, ethyl ester;10137-65-2;6-Cyanohexanoic acid ethyl ester;HEXANOIC ACID, 6-CYANO-, ETHYL ESTER;NSC 92771;BRN 1762711;UNII-1A0611B745;NSC-92771;1A0611B745;WLN: NC5VO2;SCHEMBL8657397;DTXSID50143875;WPGIMPZMPWRYAI-UHFFFAOYSA-N;NSC92771;AKOS013618136;LS-75233;Q27252139

Chemical Property of Ethyl 6-cyanohexanoate

Chemical Property:

• Vapor Pressure: 0.0101mmHg at 25°C
• Boiling Point: 263.8°C at 760 mmHg
• Flash Point: 118.1°C
• PSA: 50.09000
• Density: 0.972g/cm³
• LogP: 2.02358
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 169.110278721
• Heavy Atom Count: 12
• Complexity: 169

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CCCCCC#N

Technology Process of Ethyl 6-cyanohexanoate

There total 1 articles about Ethyl 6-cyanohexanoate 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: 20.0%

Ethyl 4-bromobutyrate (2969-81-5) + C15H12NO4Si(1-)*K(1+)*C12H24O6 → ethyl 6-cyanohexanoate (10137-65-2) + diethyl suberate (2050-23-9)

Guidance literature:

With [2,2]bipyridinyl; bis(1,5-cyclooctadiene)nickel ⁽⁰⁾; Ir(dF(CF₃)ppy)2(bpy)PF₆; In N,N-dimethyl-formamide; at 20 ℃; for 24h; Schlenk technique; Inert atmosphere; Sealed tube; Irradiation;

DOI:10.1002/ejoc.201601571

Reference yield:

ethyl 6-cyanohexanoate (10137-65-2) → ethyl 6-formylhexanoate (3990-05-4)

Guidance literature:

With sodium phosphinate; at 40 ℃; for 2h;

DOI:10.1021/acschemneuro.7b00105

Reference yield:

ethyl 6-cyanohexanoate (10137-65-2) → 7-aminoheptanoic acid ethyl ester (1117-66-4)

Guidance literature:

With ethanol; ammonia; nickel; at 150 ℃; under 110326 Torr; Hydrogenation;

upstream raw materials:

Ethyl 4-bromobutyrate

Downstream raw materials:

7-aminoheptanoic acid ethyl ester

ethyl 6-formylhexanoate