Hexyl cyanoacetate

Base Information

• Chemical Name: Hexyl cyanoacetate
• CAS No.: 13361-53-0
• Molecular Formula: C9H15 N O2
• Molecular Weight: 169.224
• Hs Code.: 29269090
• European Community (EC) Number: 236-426-0
• UNII: MQD7W48M8Y
• DSSTox Substance ID: DTXSID30158200
• Nikkaji Number: J85.232E
• Wikidata: Q83026372
• Mol file: 13361-53-0.mol

Synonyms:Hexyl cyanoacetate;hexyl 2-cyanoacetate;13361-53-0;n-hexyl cyanoacetate;ACETIC ACID, CYANO-, HEXYL ESTER;EINECS 236-426-0;BRN 2961984;MQD7W48M8Y;AI3-07427;Acetic acid, 2-cyano-,hexyl ester;cyanoacetic acid hexyl ester;hexylcyanoacetate;n-hexylcyanoacetate;UNII-MQD7W48M8Y;Cyanoacetic acid, hexyl ester;SCHEMBL1958216;AMY3820;DTXSID30158200;AKOS006274403;AS-61614;F81552

Chemical Property of Hexyl cyanoacetate

Chemical Property:

• Vapor Pressure: 0.0724mmHg at 25°C
• Boiling Point: 228.7°Cat760mmHg
• Flash Point: 98.2°C
• PSA: 50.09000
• Density: 0.972g/cm³
• LogP: 2.02358
• XLogP3: 2.3
• 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% ^*data from raw suppliers

n-Hexylcyanoacetate 95% ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCOC(=O)CC#N

Technology Process of Hexyl cyanoacetate

There total 1 articles about Hexyl 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:

ethyl 2-cyanoacetate (105-56-6) + hexan-1-ol (111-27-3) → cyanoacetic acid hexyl ester (13361-53-0)

Guidance literature:

With potassium fluoride;

Reference yield: 95.7%

cyanoacetic acid hexyl ester (13361-53-0) + 3-(N-methyl-N-hexylamino)prop-2-enal → n-hexyl 2-chloronicotinate

Guidance literature:

cyanoacetic acid hexyl ester; 3-(N-methyl-N-hexylamino)prop-2-enal; With 1-dodecyl-1-methylpyrrolidinium chloride; at 85 ℃; for 3h; Microwave irradiation;

With hydrogenchloride;

Reference yield: 43.0%

cyanoacetic acid hexyl ester (13361-53-0) + 4-(pyren-1-yl)benzaldehyde → hexyl-2-cyano-3-[4’-(pyren-1'' -yl)benzen-1' -yl]acrylate

Guidance literature:

With triethylamine; In chloroform; for 24h; Reflux;

DOI:10.1016/j.dyepig.2020.108527

upstream raw materials:

ethyl 2-cyanoacetate

hexan-1-ol

Downstream raw materials:

Hexyl 3-ethoxy-2-cyanoacrylate

n-hexyl 2-cyanoacrylate