4-Isobutylbenzoic acid

Base Information

• Chemical Name: 4-Isobutylbenzoic acid
• CAS No.: 38861-88-0
• Molecular Formula: C11H14O2
• Molecular Weight: 178.231
• Hs Code.: 2916399090
• European Community (EC) Number: 641-472-3
• NSC Number: 168984
• UNII: 599E5B23F1
• DSSTox Substance ID: DTXSID00192116
• Nikkaji Number: J42.045J
• Wikidata: Q72485009
• ChEMBL ID: CHEMBL4083814
• Mol file: 38861-88-0.mol

Synonyms:4-Isobutylbenzoic acid;38861-88-0;4-(2-methylpropyl)benzoic acid;Benzoic acid, 4-(2-methylpropyl)-;BENZOIC ACID, p-ISOBUTYL-;p-isobutylbenzoic acid;NSC 168984;BRN 2207397;CHEMBL4083814;MFCD00191658;599E5B23F1;NSC-168984;4-isobutyl benzoic acid;4-isobutyl-benzoic acid;4-iso-Butylbenzoic acid;SCHEMBL452233;UNII-599E5B23F1;DTXSID00192116;HMS1719J20;BDBM50250130;NSC168984;AKOS000117587;P-(2-METHYLPROPYL)BENZOIC ACID;AS-57754;LS-37744;SY052664;HY-131121;CS-0128899;FT-0618808;I0437;EN300-11610;D91152;A824310;Z57052892;QZP

Chemical Property of 4-Isobutylbenzoic acid

Chemical Property:

• Vapor Pressure: 0.000801mmHg at 25°C
• Melting Point: 144°C
• Boiling Point: 293.1 °C at 760 mmHg
• PKA: 4.32±0.10(Predicted)
• Flash Point: 138.8 °C
• PSA: 37.30000
• Density: 1.059 g/cm³
• LogP: 2.58330
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• 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

4-Isobutylbenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC1=CC=C(C=C1)C(=O)O
• Uses: 4-Isobutylbenzoic Acid is used in the studies for the identification of the degradation products and potential impurities in Ibuprofen. 4-Isobutylbenzoic Acid is also applied in the determination of related substances in dexibuprofen using HPLC.

Technology Process of 4-Isobutylbenzoic acid

There total 14 articles about 4-Isobutylbenzoic acid 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: 95.0%

4-(2-methylprop-1-en-1-yl)benzoic acid (121808-12-6) → 4-isobutylbenzoic acid (38861-88-0)

Guidance literature:

aluminum nickel; In ethanol;

Reference yield: 74.0%

Isobutyl iodide (513-38-2) + benzoic acid (65-85-0,8013-63-6) → 4-isobutylbenzoic acid (38861-88-0)

Guidance literature:

Isobutyl iodide; benzoic acid; With strontium; In tetrahydrofuran; at 20 ℃; Inert atmosphere;

With oxygen; pyrographite; In acetic acid; at 80 ℃; for 14h;

DOI:10.1246/cl.2009.996

Reference yield: 72.0%

1-(4-isobutyl-phenyl)-ethanone (38861-78-8) → 4-isobutylbenzoic acid (38861-88-0)

Guidance literature:

With tert.-butylhydroperoxide; rhenium(VII) oxide; acetic acid; at 100 ℃; for 6h;

DOI:10.1055/s-1999-2669

upstream raw materials:

1-(4-isobutyl-phenyl)-ethanone

2-bromo-1-(4'-isobutyl-phenyl)-propan-1-one

methyl 3-oxo-2-(4'-isobutyl)phenylbutanoate

1-phenyl-2-methylpropane

Downstream raw materials:

4-isobutylbenzoyl chloride

(4-isobutyl-phenyl)-methanol

4-Isobutyl-thiobenzoic acid S-phenyl ester

4-[5-(4-isobutylphenyl)-1,2,4-oxadiazol-3-yl]-benzyl alcohol