p-Butylhydratropic Acid

Base Information

• Chemical Name: p-Butylhydratropic Acid
• CAS No.: 3585-49-7
• Molecular Formula: C13H18O2
• Molecular Weight: 206.285
• Hs Code.: 2916399090
• European Community (EC) Number: 641-468-1
• UNII: KSG3G9J7OY
• DSSTox Substance ID: DTXSID901299877
• Nikkaji Number: J1.268.911J
• Wikidata: Q27282412
• Mol file: 3585-49-7.mol

Synonyms:3585-49-7;p-Butylhydratropic Acid;2-(4-BUTYLPHENYL)PROPANOIC ACID;p-Butyl Ibuprofen;(2RS)-2-(4-Butylphenyl)propanoic acid;Ibuprofen Impurity B;2-(4-n-Butylphenyl)propionic Acid;2-(p-Butylphenyl)propionic Acid;KSG3G9J7OY;p-Butyl Ibuprofen Sodium Salt;(2RS)-2-(4-Butylphenyl)propionic acid;Ibuprofen EP Impurity B;UNII-KSG3G9J7OY;Benzeneacetic acid,4-butyl-a-methyl-;Ibuprofen impurity B [EP];4-Butyl-alpha-methylbenzeneacetic acid;Benzeneacetic acid, 4-butyl-a-methyl-;Benzeneacetic acid, 4-butyl-alpha-methyl-;(2Rs)-2-(4-butylphenyl)propanoic acid solution;p-Butyl Ibuprofen (~90%);SCHEMBL4096060;2-(4-butylphenyl)-propionic acid;DTXSID901299877;MFCD08275581;AKOS016358369;2-(4-BUTYLPHENYL)PROPANOICACID;SB47637;IBUPROFEN IMPURITY B [EP IMPURITY];CS-0120855;FT-0664136;4-BUTYL-.ALPHA.-METHYLBENZENEACETIC ACID;EN300-6507242;BENZENEACETIC ACID, 4-BUTYL-.ALPHA.-METHYL-;W-202475;Q27282412;Z1508926979;(2RS)-2-(4-Butylphenyl)propanoic Acid;Ibuprofen Imp. B (EP)

Chemical Property of p-Butylhydratropic Acid

Chemical Property:

• Boiling Point: 325.8 °C at 760 mmHg
• PKA: 4.43±0.10(Predicted)
• Flash Point: 222.8 °C
• PSA: 37.30000
• Density: 1.031 g/cm³
• LogP: 3.21730
• Storage Temp.: Refrigerator
• Solubility.: Aqueous Base (Slightly), Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 193

Purity/Quality:

98%, ^*data from raw suppliers

p-Butyl Ibuprofen ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC1=CC=C(C=C1)C(C)C(=O)O
• Uses: An Ibuprofen (I140000) impurity.

Technology Process of p-Butylhydratropic Acid

There total 3 articles about p-Butylhydratropic 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: 95.5%

Ethyl 2-(4-butylphenyl)propanoate (3585-63-5) → (+/-)-ibuprofen (3585-49-7)

Guidance literature:

With water; sodium hydroxide; In ethanol; at 20 ℃; for 3h;

Reference yield:

4-butylphenylboronic acid (145240-28-4) → (+/-)-ibuprofen (3585-49-7)

Guidance literature:

Multi-step reaction with 3 steps

1.1: tetrakis(triphenylphosphine) palladium⁽⁰⁾; copper(I) oxide; potassium carbonate / toluene / 18 h / 80 °C / Inert atmosphere

2.1: lithium hexamethyldisilazane / tetrahydrofuran / 0.5 h / -78 °C / Inert atmosphere

2.2: 3 h / 20 °C

3.1: sodium hydroxide; water / ethanol / 3 h / 20 °C

With copper(I) oxide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; water; potassium carbonate; sodium hydroxide; lithium hexamethyldisilazane; In tetrahydrofuran; ethanol; toluene;

Reference yield:

→ (+/-)-ibuprofen (3585-49-7)

Guidance literature:

entspr. α-Methyl-styrol, S8/Morpholin;

upstream raw materials:

4-butylphenylboronic acid

Ethyl 2-(4-butylphenyl)propanoate

Refernces