3-(4-Isobutylphenyl)propanoic acid

Base Information

• Chemical Name: 3-(4-Isobutylphenyl)propanoic acid
• CAS No.: 65322-85-2
• Molecular Formula: C13H18O2
• Molecular Weight: 206.285
• Hs Code.: 2916399090
• European Community (EC) Number: 641-459-2
• UNII: 35B9MX4RIO
• DSSTox Substance ID: DTXSID30215665
• Nikkaji Number: J1.347.099E
• Wikidata: Q27256457
• Mol file: 65322-85-2.mol

Synonyms:65322-85-2;3-(4-ISOBUTYLPHENYL)PROPANOIC ACID;Ibuprofen Impurity F;3-[4-(2-methylpropyl)phenyl]propanoic Acid;Benzenepropanoic acid, 4-(2-methylpropyl)-;3-(4-ISOBUTYL-PHENYL)-PROPIONIC ACID;3-(p-Isobutylphenyl)propionic Acid;3-(4'-Isobutylphenyl)propionic Acid;4-(2-Methylpropyl)benzenepropanoic Acid;3-(4-Isobutylphenyl)propanoicAcid;UNII-35B9MX4RIO;35B9MX4RIO;3-(4-(2-Methylpropyl)phenyl)propanoic acid;Ibuprofen specified impurity F [EP];3-[4-(2-Methylpropyl)phenyl]propanoic Acid;Ibuprofen Imp. F (EP);3-(4-isobutylphenyl)propionic acid;4-Isobutylhydrocinnamic acid;SCHEMBL664336;DTXSID30215665;MFCD08275589;AKOS015841743;AS-37924;IBUPROFEN IMPURITY F [EP IMPURITY];HY-131259;CS-0131911;FT-0660032;EC-000.2502;EN300-115418;A835064;Q27256457;Z1392877280;Ibuprofen Imp. F (EP): 3-[4-(2-Methylpropyl)phenyl]propanoic Acid

Chemical Property of 3-(4-Isobutylphenyl)propanoic acid

Chemical Property:

• Boiling Point: 327.445 °C at 760 mmHg
• PKA: 4.68±0.10(Predicted)
• Flash Point: 224.48 °C
• PSA: 37.30000
• Density: 1.034 g/cm³
• LogP: 2.90230
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 191

Purity/Quality:

98%, ^*data from raw suppliers

3-(4-Isobutylphenyl)propanoicAcid ^*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)CCC(=O)O
• Uses: 3-(4-Isobutylphenyl)propanoic acid is an impurity of Ibuprofen (I140000). Ibuprofen impurity F as per EP. 3-(4-Isobutylphenyl)propanoic acid (Ibuprofen EP Impurity F) is an impurity of Ibuprofen (I140000). Ibuprofen impurity F as per EP.

Technology Process of 3-(4-Isobutylphenyl)propanoic acid

There total 13 articles about 3-(4-Isobutylphenyl)propanoic 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: 72.3%

4-Isobutyl-zimtsaeure (66734-95-0) → 3-(4'-isobutylphenyl)propionic acid (65322-85-2)

Guidance literature:

Reference yield: 57.0%

→ 3-(4'-isobutylphenyl)propionic acid (65322-85-2)

Guidance literature:

Reference yield: 4.0%

carbon monoxide (201230-82-2) + 4'-isobutyl phenylacetylene (132464-91-6) → ibuprofen (15687-27-1,58560-75-1) + 3-(4'-isobutylphenyl)propionic acid (65322-85-2)

Guidance literature:

With potassium hydroxide; polyethylene glycol (PEG-400); potassium cyanide; nickel cyanide; cobalt(II) chloride; In toluene; at 90 ℃; for 24h; under 760 Torr;

DOI:10.1016/S0040-4039(00)74325-5

upstream raw materials:

carbon monoxide

4'-isobutyl phenylacetylene

4-Isobutyl-zimtsaeure

4-isobutylcinnamic acid

Downstream raw materials:

N-Hydroxy-3-(4-isobutyl-phenyl)-N-methyl-propionamide

C₁₅H₂₂O₂

3-(4-Isobutyl-phenyl)-propionyl chloride

Refernces

• 1、 Huang, Zijun,Cheng, Yazhe,Chen, Xipeng,Wang, Hui-Fang,Du, Chen-Xia,Li, Yuehui. "Regioselectivity inversion tuned by iron(iii) salts in palladium-catalyzed carbonylations". supporting information. p. 3967 - 3970. Retrieved 2018/04/23.
• 2、 Jiang, Biao,Huang, Zuo-Gang,Cheng, Ke-Jun. "Synthesis of 1,4:3,6-dianhydro-d-mannitol 2,5-(hydrogenphosphate) and its usage in palladium-catalyzed hydroxycarbonylation of styrene". . p. 2797 - 2803. Retrieved 2007/10/03.