Hexanoic acid, 2-cyano-, methyl ester

Base Information

• Chemical Name: Hexanoic acid, 2-cyano-, methyl ester
• CAS No.: 7309-46-8
• Molecular Formula: C8H13NO2
• Molecular Weight: 155.197
• DSSTox Substance ID: DTXSID80338499
• Nikkaji Number: J122.033K
• Mol file: 7309-46-8.mol

Synonyms:Hexanoic acid, 2-cyano-, methyl ester;7309-46-8;methyl 2-cyanohexanoate;2-cyano-hexanoic acid methyl ester;Methyl-2-cyanohexanoate;SCHEMBL8684831;DTXSID80338499;2-Cyanohexanoic acid methyl ester

Chemical Property of Hexanoic acid, 2-cyano-, methyl ester

Chemical Property:

• PSA: 50.09000
• LogP: 1.48938
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 155.094628657
• Heavy Atom Count: 11
• Complexity: 168

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(C#N)C(=O)OC

Technology Process of Hexanoic acid, 2-cyano-, methyl ester

There total 1 articles about Hexanoic acid, 2-cyano-, methyl ester 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:

1-bromo-butane (109-65-9) + methyl 2-cyanoacetate (105-34-0) → methyl n-butylcyanoacetate (7309-46-8)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In benzene;

DOI:10.1246/cl.1977.871

Reference yield: 99.0%

methyl n-butylcyanoacetate (7309-46-8) + aurone (582-04-7,37542-14-6,75318-34-2) → methyl (2S,4′S,5′R)-5′-butyl-3-oxo-4′-phenyl-4′,5′-dihydro-3H-spiro[benzofuran-2,3′-pyrrole]-5′-carboxylate

Guidance literature:

With C₄₀H₄₁N₃O₂; silver(l) oxide; In tetrahydrofuran; at 0 ℃; for 0.0833333h; stereoselective reaction;

Reference yield: 94.0%

methyl n-butylcyanoacetate (7309-46-8) + 5-chloro-N-(2,6-dimethylphenyl)-2-nitrosoaniline (1264688-46-1) → 3-butyl-7-chloro-1-(2,6-dimethylphenyl)quinoxalin-2(1H)-one 4-oxide (1609240-01-8)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In acetonitrile; at 20 ℃; for 0.25h;

DOI:10.1002/jhet.1947

upstream raw materials:

1-bromo-butane

methyl 2-cyanoacetate

Downstream raw materials:

2-methyl-decanenitrile

2,8-dibutyl-4-(4-fluorophenyl)-3,7-dioxo-6-(propan-2-yl)-3H,4H,6H,7H,8H-pyrrolo[2,3-g]quinoxaline-8-carbonitrile

2-butyl-6-methoxy-4-(4-methylphenyl)-3,4-dihydro-1λ⁵,4-quinoxaline-1,3-dione

methyl 2-[3-butyl-7-methoxy-1-(4-methylphenyl)-2-oxo-1,2-dihydroquinoxalin-6-yl]-2-cyanohexanoate