2-Oxooctanenitrile

Base Information

• Chemical Name: 2-Oxooctanenitrile
• CAS No.: 80997-84-8
• Molecular Formula: C8H13 N O
• Molecular Weight: 139.197
• European Community (EC) Number: 279-644-1
• DSSTox Substance ID: DTXSID50230835
• Nikkaji Number: J296.055I
• Wikidata: Q83111573
• Mol file: 80997-84-8.mol

Synonyms:2-Oxooctanenitrile;heptanoyl cyanide;80997-84-8;EINECS 279-644-1;SCHEMBL6154378;DTXSID50230835;FT-0613257

Chemical Property of 2-Oxooctanenitrile

Chemical Property:

• Vapor Pressure: 0.522mmHg at 25°C
• Refractive Index: 1.443-1.445
• Boiling Point: 41 °C (1.5 mmHg)
• Flash Point: 79 °C
• PSA: 40.86000
• Density: 0.88
• LogP: 2.04948
• Storage Temp.: 0-6°C
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 139.099714038
• Heavy Atom Count: 10
• Complexity: 143

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(=O)C#N

Technology Process of 2-Oxooctanenitrile

There total 1 articles about 2-Oxooctanenitrile 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:

copper(l) cyanide + Heptanoic acid chloride (2528-61-2) → 2-oxooctanenitrile (80997-84-8)

Guidance literature:

In acetonitrile; for 4h; Inert atmosphere; Schlenk technique; Glovebox; Reflux;

DOI:10.1021/acs.joc.6b02678

Reference yield: 72.0%

benzaldehyde (100-52-7) + 2-oxooctanenitrile (80997-84-8) + benzylamine (100-46-9) → heptanoic acid benzyl-(cyano-phenyl-methyl)-amide

Guidance literature:

benzaldehyde; benzylamine; With 5 Angstroem MS; 1,3-bis(3,5-bis(trifluoro-ethyl)phenyl)thiourea; In dichloromethane; at 20 ℃; for 2h;

2-oxooctanenitrile; In dichloromethane; at 0 ℃; for 36h;

DOI:10.1055/s-2007-968008

Reference yield:

benzaldehyde (100-52-7) + 2-oxooctanenitrile (80997-84-8) + benzylamine (100-46-9) → heptanoic acid benzyl-(cyano-phenyl-methyl)-amide + heptanoic acid benzyl-(cyano-phenyl-methyl)-amide

Guidance literature:

benzaldehyde; benzylamine; With 5A molecular sieve; In dichloromethane; at 20 ℃; for 2h;

2-oxooctanenitrile; chiral Jacobsen's thiourea catalyst; In dichloromethane; at -40 ℃; for 36h; Title compound not separated from byproducts;

DOI:10.1021/ol0702674

upstream raw materials:

Heptanoic acid chloride

Downstream raw materials:

(S)-1-Amino-octan-2-ol

(R)-1-Amino-octan-2-ol

Refernces