Decyl cyanoacetate

Base Information

• Chemical Name: Decyl cyanoacetate
• CAS No.: 17686-43-0
• Molecular Formula: C13H23 N O2
• Molecular Weight: 225.331
• European Community (EC) Number: 241-670-6
• NSC Number: 70112
• UNII: U6LC972ZT7
• DSSTox Substance ID: DTXSID20170198
• Nikkaji Number: J287.118A
• Wikidata: Q83040088
• Mol file: 17686-43-0.mol

Synonyms:Decyl cyanoacetate;17686-43-0;decyl 2-cyanoacetate;U6LC972ZT7;EINECS 241-670-6;Cyanoacetic acid decyl ester;UNII-U6LC972ZT7;Cyanoacetic acid, decyl ester;SCHEMBL224044;Cyano-Acetic Acid Decyl Ester;DTXSID20170198;Acetic acid, cyano-, decyl ester;NSC70112;NSC 70112;NSC-70112;AKOS024333896;ACETIC ACID, 2-CYANO-, DECYL ESTER

Chemical Property of Decyl cyanoacetate

Chemical Property:

• Vapor Pressure: 0.00726mmHg at 25°C
• Boiling Point: 269.4°Cat760mmHg
• Flash Point: 121.3°C
• PSA: 50.09000
• Density: 0.938g/cm³
• LogP: 3.58398
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 11
• Exact Mass: 225.172878976
• Heavy Atom Count: 16
• Complexity: 217

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCOC(=O)CC#N

Technology Process of Decyl cyanoacetate

There total 2 articles about Decyl 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:

1-bromo dodecane (112-29-8) + ethyl 2-cyanoacetate (105-56-6) → decyl cyanoacetate (17686-43-0)

Guidance literature:

With potassium carbonate; In acetonitrile; at 70 ℃;

DOI:10.1021/acs.joc.5b02138

Reference yield:

1-Decanol (112-30-1) + ethyl 2-cyanoacetate (105-56-6) → decyl cyanoacetate (17686-43-0)

Guidance literature:

With potassium fluoride; at 160 ℃;

Reference yield: 100.0%

3,10-dimethyl-4,11-di(4-formylphenyl)-2,5,9,12-tetrathiaspiro[6.6]trideca-3,10-diene (915234-73-0,915282-34-7,915282-35-8) + decyl cyanoacetate (17686-43-0) → (E)-2-Cyano-3-(4-{10-[4-((E)-2-cyano-2-decyloxycarbonyl-vinyl)-phenyl]-4,11-dimethyl-2,5,9,12-tetrathia-spiro[6.6]trideca-3,10-dien-3-yl}-phenyl)-acrylic acid decyl ester

Guidance literature:

With pyridine; for 48h;

DOI:10.1021/ol062172s

upstream raw materials:

1-Decanol

ethyl 2-cyanoacetate

1-bromo dodecane

Downstream raw materials:

Decyl 3-ethoxy-2-cyanoacrylate

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