Benzoic acid, 4-methyl-, 2-methylpropyl ester

Base Information

• Chemical Name: Benzoic acid, 4-methyl-, 2-methylpropyl ester
• CAS No.: 29240-30-0
• Molecular Formula: C₁₂H₁₆O₂
• Molecular Weight: 192.258
• Hs Code.: 2916399090
• NSC Number: 24771
• DSSTox Substance ID: DTXSID70183495
• Nikkaji Number: J47.850D
• Wikidata: Q63408814
• Mol file: 29240-30-0.mol

Synonyms:2-methylpropyl 4-methylbenzoate;Benzoic acid, 4-methyl-, 2-methylpropyl ester;29240-30-0;p-Toluic acid, isobutyl ester;p-toluic acid isobutyl ester;Isobutyl 4-methylbenzoate;ISOBUTYL PARA TOLUATE;SCHEMBL6057162;DTXSID70183495;IELVQABKIBOBRG-UHFFFAOYSA-N;NSC24771;NSC 24771;NSC-24771;Q63408814

Chemical Property of Benzoic acid, 4-methyl-, 2-methylpropyl ester

Chemical Property:

• Vapor Pressure: 0.0111mmHg at 25°C
• Boiling Point: 262.1°C at 760 mmHg
• Flash Point: 115.1°C
• PSA: 26.30000
• Density: 0.993g/cm³
• LogP: 2.80780
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 179

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(=O)OCC(C)C

Technology Process of Benzoic acid, 4-methyl-, 2-methylpropyl ester

There total 4 articles about Benzoic acid, 4-methyl-, 2-methylpropyl ester 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: 68.0%

2-methyl-propan-1-ol (78-83-1) + 4-Methylbenzyl alcohol (589-18-4) → p-toluic acid isobutyl ester (29240-30-0)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate; benzyl chloride; In tetrahydrofuran; at 65 - 70 ℃; for 20h; Inert atmosphere; Schlenk technique;

DOI:10.1039/c5ob00677e

Reference yield:

4-methyl-benzaldehyde (104-87-0) → p-toluic acid isobutyl ester (29240-30-0)

Guidance literature:

Multi-step reaction with 2 steps

1: trichloroisocyanuric acid / dichloromethane / 120 h / 20 °C / Inert atmosphere

2: triethylamine; dmap / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere

With dmap; trichloroisocyanuric acid; triethylamine; In dichloromethane;

DOI:10.1021/acs.orglett.5b01579

Reference yield:

2-methyl-propan-1-ol (78-83-1) + 4-methyl-benzoyl chloride (874-60-2) → p-toluic acid isobutyl ester (29240-30-0)

Guidance literature:

With triethylamine; at 0 - 5 ℃;

DOI:10.1016/j.ejmech.2008.11.007

upstream raw materials:

2-methyl-propan-1-ol

4-methyl-benzoyl chloride

4-Methylbenzyl alcohol

4-methyl-benzaldehyde

Downstream raw materials:

C₁₂H₁₅BrO₂

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