Methyl 4-propylbenzoate

Base Information

• Chemical Name: Methyl 4-propylbenzoate
• CAS No.: 81631-63-2
• Molecular Formula: C11H14O2
• Molecular Weight: 178.231
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID70511714
• Nikkaji Number: J47.059G
• Wikidata: Q63399448
• Mol file: 81631-63-2.mol

Synonyms:methyl 4-propylbenzoate;81631-63-2;methyl4-propylbenzoate;SCHEMBL1807631;DTXSID70511714;RXFJHVNBEFFCJX-UHFFFAOYSA-N;4-n-propylbenzoic acid methyl ester;4-PROPYLBENZOIC ACID METHYL ESTER;Q63399448

Chemical Property of Methyl 4-propylbenzoate

Chemical Property:

• PSA: 26.30000
• LogP: 2.42570
• Storage Temp.: 2-8°C
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 158

Purity/Quality:

98% ^*data from raw suppliers

methyl4-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)OC

Technology Process of Methyl 4-propylbenzoate

There total 13 articles about Methyl 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: 97.0%

methanol (67-56-1) + 4-n-propylbenzoic acid (2438-05-3) → p-(methoxycarbonyl)-n-propylbenzene (81631-63-2)

Guidance literature:

methanol; 4-n-propylbenzoic acid; With diazomethyl-trimethyl-silane; In dichloromethane; at 0 ℃; for 0.583333h;

With acetic acid; In dichloromethane; at 0 ℃;

Reference yield: 95.0%

4-propylbenzoyl chloride (52710-27-7) + sodium methylate (124-41-4) → p-(methoxycarbonyl)-n-propylbenzene (81631-63-2)

Guidance literature:

With methanol; for 48h; Ambient temperature;

DOI:10.1021/jm00002a004

Reference yield: 67.0%

methanol (67-56-1) + 1-ethynyl-4-propylbenzene (62452-73-7) → p-(methoxycarbonyl)-n-propylbenzene (81631-63-2)

Guidance literature:

With bis-[(trifluoroacetoxy)iodo]benzene; at 60 ℃; for 15h; Sealed tube;

DOI:10.1021/jo5003517

upstream raw materials:

4-propylbenzoyl chloride

sodium methylate

methanol

4-n-propylbenzoic acid

Downstream raw materials:

methyl trans-4-n-propylcyclohexanecarboxylate

methyl cis-4-n-propylcyclohexanecarboxylate

4-(3-bromo-propyl)-benzoic acid methyl ester

4-[3-(2-hydroxymethyl-5-oxo-pyrrolidin-1-yl)-propyl]-benzoic acid methyl ester