Octyl chloroacetate

Base Information

• Chemical Name: Octyl chloroacetate
• CAS No.: 5451-98-9
• Molecular Formula: C10H19ClO2
• Molecular Weight: 206.713
• European Community (EC) Number: 611-164-3,615-314-9
• NSC Number: 21884
• DSSTox Substance ID: DTXSID50969719
• Nikkaji Number: J1.069.174E
• Wikidata: Q82952743
• Mol file: 5451-98-9.mol

Synonyms:Octyl chloroacetate;Chloroacetic acid, octyl ester;5451-98-9;1-Octanol, chloroacetate;Chloroacetic acid octyl ester;71617-60-2;SCHEMBL1038102;DTXSID50969719;NSC21884;NSC-21884;AKOS015915116

Chemical Property of Octyl chloroacetate

Chemical Property:

• Vapor Pressure: 0.0301mmHg at 25°C
• Boiling Point: 244.6°C at 760 mmHg
• Flash Point: 125°C
• Density: 0.991g/cm³
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 206.1073575
• Heavy Atom Count: 13
• Complexity: 126

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Chemical Classes: UVCB
• Canonical SMILES: CCCCCCCCOC(=O)CCl

Technology Process of Octyl chloroacetate

There total 4 articles about Octyl chloroacetate 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: 99.0%

octanol (111-87-5) + vinyl chloroacetate (2549-51-1) → n-octyl chloroacetate (5451-98-9)

Guidance literature:

With Cp*2Sm(THF)2; In toluene; Ambient temperature; further reagent: SmI₂;

DOI:10.1021/jo952168m

Reference yield: 95.0%

octanol (111-87-5) + chloroacetyl chloride (79-04-9) → n-octyl chloroacetate (5451-98-9)

Guidance literature:

In dichloromethane; at 30 - 40 ℃; Large scale;

Reference yield: 95.0%

octanol (111-87-5) + chloroacetic acid (79-11-8) → n-octyl chloroacetate (5451-98-9)

Guidance literature:

With sulfuric acid; at 100 ℃;

DOI:10.1007/BF00777394

upstream raw materials:

octanol

chloroacetyl chloride

chloroacetic acid

vinyl chloroacetate

Downstream raw materials:

3endo-benziloyloxy-8syn-methyl-8anti-octyloxycarbonylmethyl-nortropanium; chloride

octyl 2-(phenylsulfonyl)acetate

sodium 2-(octyloxy)-2-oxoethane-1-sulfonate

Octyl 2-hydroxy-1-phenyl-iminodiacetat

Refernces

• 1、 Zhuravlev,Voronchikhina. "Synthesis and physico-chemical properties of ionic liquids—3-methyl-1-alkyloxycarbonylmethylpyridinium hexafluorophosphates". . p. 940 - 944. Retrieved 2017.
• 2、 Barbosa-Filho, José M.,Brand?o, Maria Cláudia R.,Lima, Edeltrudes O.,Lira, Bruno F.,Neto, Hermes D.,Souza, Helivaldo D. S.,Trindade, Emmely O.,de Athayde-Filho, Petr?nio F.. "New Diesters Derived from Piperine: In silico Study and Evaluation of Their Antimicrobial Potential". . p. 1668 - 1678. Retrieved 2020/10/09.