Isobutyl phenoxyacetate

Base Information

• Chemical Name: Isobutyl phenoxyacetate
• CAS No.: 5432-66-6
• Molecular Formula: C₁₂H₁₆O₃
• Molecular Weight: 208.257
• European Community (EC) Number: 226-591-7
• NSC Number: 6604
• UNII: F2R7H5CW6F
• DSSTox Substance ID: DTXSID70202690
• Nikkaji Number: J218.018I
• Wikidata: Q83076004
• Mol file: 5432-66-6.mol

Synonyms:Isobutyl phenoxyacetate;5432-66-6;2-methylpropyl 2-phenoxyacetate;Acetic acid, phenoxy-, 2-methylpropyl ester;F2R7H5CW6F;NSC-6604;EINECS 226-591-7;AI3-22345;NSC6604;isobutyl 2-phenoxyacetate;UNII-F2R7H5CW6F;ISO-BUTYL PHENOXYACETATE;SCHEMBL10511811;DTXSID70202690;2-Phenoxyacetic acid isobutyl ester;NSC 6604

Chemical Property of Isobutyl phenoxyacetate

Chemical Property:

• Vapor Pressure: 0.00444mmHg at 25°C
• Boiling Point: 277.8°Cat760mmHg
• Flash Point: 111.4°C
• PSA: 35.53000
• Density: 1.042g/cm³
• LogP: 2.26460
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 208.109944368
• Heavy Atom Count: 15
• Complexity: 183

Purity/Quality:

99% ^*data from raw suppliers

ISO-BUTYL-PHENOXYACETATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)COC(=O)COC1=CC=CC=C1

Technology Process of Isobutyl phenoxyacetate

There total 2 articles about Isobutyl phenoxyacetate 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: 91.0%

(6R)-3-bromomethyl-8-oxo-7t-(2-phenoxy-acetylamino)-(6rH)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid 4-nitro-benzyl ester (39876-55-6) + 2-methyl-propan-1-ol (78-83-1) → isobutyl phenoxyacetate (5432-66-6) + (6R,7R)-7-Amino-3-bromomethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid 4-nitro-benzyl ester; hydrochloride

Guidance literature:

(6R)-3-bromomethyl-8-oxo-7t-(2-phenoxy-acetylamino)-(6rH)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid 4-nitro-benzyl ester; With pyridine; triphenyl phosphite; chlorine; In dichloromethane; at -30 ℃;

2-methyl-propan-1-ol; In dichloromethane; at -30 - 20 ℃;

With water;

DOI:10.1021/ol048852h

Reference yield:

isobutyl chloroacetate (13361-35-8) + phenol (108-95-2,27073-41-2) → isobutyl phenoxyacetate (5432-66-6)

Guidance literature:

With sodium hydrogencarbonate; In toluene; at 80 ℃; for 0.5h; Temperature; Large scale;

upstream raw materials:

(6R)-3-bromomethyl-8-oxo-7t-(2-phenoxy-acetylamino)-(6rH)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid 4-nitro-benzyl ester

2-methyl-propan-1-ol

isobutyl chloroacetate

phenol

Refernces

• 1、 -. "Preparation method of phenoxycarboxylic acid choline salt". Paragraph 0067-0068. . Retrieved 2019/01/08.