p-Tolyl isobutyrate

Base Information

• Chemical Name: p-Tolyl isobutyrate
• CAS No.: 103-93-5
• Molecular Formula: C11H14 O2
• Molecular Weight: 178.231
• Hs Code.: 29156000
• European Community (EC) Number: 203-159-6
• UNII: 8H719PT14T
• Nikkaji Number: J36.973J
• Wikidata: Q27270484
• Metabolomics Workbench ID: 47892
• Mol file: 103-93-5.mol

Synonyms:p-Tolyl isobutyrate;103-93-5;p-Cresyl isobutyrate;p-Methylphenyl isobutyrate;ISOBUTYRIC ACID, p-TOLYL ESTER;4-Methylphenyl 2-methylpropanoate;(4-methylphenyl) 2-methylpropanoate;Propanoic acid, 2-methyl-, 4-methylphenyl ester;para-Tolyl isobutyrate;FEMA No. 3075;Cresyl isobutyrate, p-;Tolyl 2-methylpropanoate, p-;Isobutyric Acid p-Tolyl Ester;Paracresyl isobutyrate;Methylphenyl 2-methylpropanoate, p-;EINECS 203-159-6;Proapnoic acid, 2-methyl-, 4-methylphenyl ester;BRN 2519560;UNII-8H719PT14T;AI3-21545;8H719PT14T;Propanoic acid,2-methyl-, 4-methylphenyl ester;p-tolyl 2-methylpropanoate;p-tolylisobutyrat;p-Tolyl=isobutyrate;p - tolyl isobutyrate;para-cresyl isobutyrate;SCHEMBL891415;FEMA 3075;UPPSFGGDKACIKP-UHFFFAOYSA-;p-Methylphenyl 2-methylpropanoate;CHEBI:173829;P-TOLYL ISOBUTYRATE [FCC];P-TOLYL ISOBUTYRATE [FHFI];MFCD00026440;p-Tolyl isobutyrate, >=97%, FCC;AKOS024319242;LS-3125;BS-49220;CS-0187617;FT-0624095;I0396;Propanoic acid,2-methyl-,4-methylphenyl ester;D91140;2-METHYLPROPANOIC ACID 4-METHYLPHENYL ESTER;Q27270484

Chemical Property of p-Tolyl isobutyrate

Chemical Property:

• Vapor Pressure: 0.0312mmHg at 25°C
• Refractive Index: n20/D 1.487(lit.)
• Boiling Point: 243.9°Cat760mmHg
• Flash Point: 93.8°C
• PSA: 26.30000
• Density: 1.008g/cm³
• LogP: 2.55640
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 167

Purity/Quality:

98% ^*data from raw suppliers

p-Tolyl Isobutyrate >97.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)OC(=O)C(C)C
• Uses: Flavoring.

Technology Process of p-Tolyl isobutyrate

There total 3 articles about p-Tolyl isobutyrate 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: 93.0%

p-cresol (106-44-5) + 2-Methylpropionic anhydride (97-72-3) → p-tolyl isobutyrate (103-93-5)

Guidance literature:

With C₇H₁₀N₂*C₈HF₁₅O₂; at 25 ℃; for 17h; neat (no solvent);

DOI:10.1002/chem.200902982

Reference yield: 15.8%

p-cresol (106-44-5) + isobutyric Acid (79-31-2) → p-tolyl isobutyrate (103-93-5)

Guidance literature:

With Porcine Pancreas Lipase; at 50 - 60 ℃; for 48h;

Reference yield:

p-cresol (106-44-5) + isobutyryl chloride (79-30-1) → p-tolyl isobutyrate (103-93-5)

Guidance literature:

at 100 ℃;

DOI:10.1021/acs.orglett.6b03652

upstream raw materials:

p-cresol

isobutyric Acid

2-Methylpropionic anhydride

isobutyryl chloride

Downstream raw materials:

p-Carboxyphenyl-2-methylpropionat

1-(2-hydroxy-5-methylphenyl)-2-methylpropan-1-one

Refernces

• 1、 Vuluga, Daniela,Legros, Julien,Crousse, Benoit,Bonnet-Delpon, Daniele. "Fluorous 4-N,N-dimethylaminopyridine (DMAP) salts as simple recyclable acylation catalysts". supporting information; experimental part. p. 1776 - 1779. Retrieved 2010/06/14.