Ethyl 4-propylbenzoate

Base Information

• Chemical Name: Ethyl 4-propylbenzoate
• CAS No.: 81423-83-8
• Molecular Formula: C12H16O2
• Molecular Weight: 192.25400
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID90509370
• Wikidata: Q82366873
• Mol file: 81423-83-8.mol

Synonyms:ETHYL 4-PROPYLBENZOATE;81423-83-8;4-Propylbenzoic acid ethyl ester;ethyl 4-propanylbenzoate;ETHYL4-PROPYLBENZOATE;SCHEMBL571227;DTXSID90509370;MFCD10566259;4-Propylbenzoic acid ethyl ester, 97%

Chemical Property of Ethyl 4-propylbenzoate

Chemical Property:

• PSA: 26.30000
• LogP: 2.81580
• Storage Temp.: 2-8°C
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 169

Purity/Quality:

98% ^*data from raw suppliers

Ethyl4-propylbenzoate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC1=CC=C(C=C1)C(=O)OCC

Technology Process of Ethyl 4-propylbenzoate

There total 4 articles about Ethyl 4-propylbenzoate 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: 76.0%

p-(ethoxycarbonyl)phenyl triflate (125261-30-5) + isopropyl bromide (75-26-3) → ethyl 4-isopropylbenzoate (19024-50-1) + ethyl 4-n-propylbenzoate (81423-83-8)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 2-(dibutylphosphanyl)-1-phenylpyrrole; magnesium; lithium chloride; zinc(II) chloride; In tetrahydrofuran; at 60 ℃; for 16h; Reagent/catalyst; Inert atmosphere; Glovebox; Sealed tube;

DOI:10.1002/anie.201608535

Reference yield:

ethyl 4-chlorobenzoate (7335-27-5) → ethyl 4-isopropylbenzoate (19024-50-1) + ethyl 4-n-propylbenzoate (81423-83-8)

Guidance literature:

ethyl 4-chlorobenzoate; With C₃₇H₆₀P₂*C₁₃H₁₅^(1-)*Cl^(1-)*Pd⁽²⁺⁾; In toluene; Schlenk technique; Inert atmosphere;

propylmagnesium chloride; In toluene; at 22 ℃; for 1h; Overall yield = 72 percent; Overall yield = 414 mg; Schlenk technique; Inert atmosphere;

DOI:10.1002/anie.202008866

Reference yield:

(2E,4E)-2-(2-Methanesulfinyl-2-methylsulfanyl-ethyl)-octa-2,4-dienoic acid ethyl ester (81423-72-5) → ethyl 4-n-propylbenzoate (81423-83-8)

Guidance literature:

In xylene; Yield given; Heating;

DOI:10.1021/jo00133a025

upstream raw materials:

4-n-propylbenzoic acid

(2E,4E)-2-(2-Methanesulfinyl-2-methylsulfanyl-ethyl)-octa-2,4-dienoic acid ethyl ester

p-(ethoxycarbonyl)phenyl triflate

isopropyl bromide