Ibuprofen Alcohol

Base Information

• Chemical Name: Ibuprofen Alcohol
• CAS No.: 36039-36-8
• Molecular Formula: C13H20O
• Molecular Weight: 192.301
• Hs Code.: 2906299090
• UNII: 074734J69N
• DSSTox Substance ID: DTXSID901270247
• Nikkaji Number: J2.776.267K
• Wikidata: Q27236255
• ChEMBL ID: CHEMBL4076695
• Mol file: 36039-36-8.mol

Synonyms:Ibuprofen Alcohol;36039-36-8;2-(4-isobutylphenyl)propan-1-ol;2-[4-(2-methylpropyl)phenyl]propan-1-ol;2-(4-Isobutylphenyl)propanol;2-(4-Isobutylphenyl)propyl Alcohol;(2RS)-2-[4-(2-Methylpropyl)phenyl]propan-1-ol;Ibuprofen-d3Alcohol;Ibuprofen alcohol, (+/-)-;(2RS)-2-(4-ISOBUTYLPHENYL)PROPAN-1-OL;Ibuprofen impurity P [EP];UNII-074734J69N;(2RS)-2-(4-(2-Methylpropyl)phenyl)propan-1-ol;074734J69N;Benzeneethanol, beta-methyl-4-(2-methylpropyl)-;Benzeneethanol, .beta.-methyl-4-(2-methylpropyl)-;1794979-83-1;2-(4-Isobutylphenyl)-1-propanol;SCHEMBL545393;2-(p-isobutylphenyl)-propanol;2-(4-isobutylphenyl) propanol;CHEMBL4076695;DTXSID901270247;MFCD08275583;2-(4-Isobutyl-Phenyl)-Propan-1-ol;2-(4-Isobutylphenyl)-1-propanol #;AKOS005357076;BS-44677;IBUPROFEN IMPURITY P [EP IMPURITY];HY-131261;2-[4-(2-methylpropyl)phenyl]-propan-1-ol;beta-Methyl-4-(2-methylpropyl)benzeneethanol;CS-0131934;FT-0670264;F19318;EN300-6506217;Q27236255;(2RS)-2-[4-(2-Methylpropyl)phenyl]propan-1-ol, pharmaceutical impurity standard

Chemical Property of Ibuprofen Alcohol

Chemical Property:

• Boiling Point: 104 °C(Press: 0.8 Torr)
• PKA: 14.82±0.10(Predicted)
• PSA: 20.23000
• Density: 0.946±0.06 g/cm3(Predicted)
• LogP: 2.98090
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly)
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 192.151415257
• Heavy Atom Count: 14
• Complexity: 145

Purity/Quality:

98%, ^*data from raw suppliers

IbuprofenAlcohol ^*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(C)CO
• Uses: Ibuprofen alcohol is an impurity of Ibuprofen (I140000). Ibuprofen impurity P as per EP. Ibuprofen Alcohol (Ibuprofen EP Impurity P) is an impurity of Ibuprofen (I140000). Ibuprofen impurity P as per EP.

Technology Process of Ibuprofen Alcohol

There total 20 articles about Ibuprofen Alcohol 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: 100.0%

ibuprofen (15687-27-1,58560-75-1) → 2-(4-isobutylphenyl)propan-1-ol (36039-36-8)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 20 ℃; for 4h;

DOI:10.1021/jacs.7b05214

Reference yield: 99.0%

→ 2-(4-isobutylphenyl)propan-1-ol (36039-36-8)

Guidance literature:

With [ReOCl₂(1,2-bis(diphenylphosphino)ethane)]; hydrogen; potassium tetraphenylborate; In toluene; at 160 ℃; for 24h; under 30003 Torr; Autoclave; Inert atmosphere;

Reference yield: 97.0%

sodium 2-(4-isobutylphenyl)propionate (31121-93-4) → 2-(4-isobutylphenyl)propan-1-ol (36039-36-8)

Guidance literature:

With samarium diiodide; water; triethylamine; In tetrahydrofuran; at 20 ℃; for 18h; Inert atmosphere;

DOI:10.1021/ol203361k

upstream raw materials:

4-Butyl-α-methyl-β-dichlorostyren

carbon monoxide

p-isobutylstyrene

ibuprofen

Downstream raw materials:

(2R)-2-<4-(2-methylpropyl)phenyl>propan-1-ol

(-)-2-(4-isobutylphenyl)-1-acetoxypropane

2-Acetoxy-benzoic acid 2-(4-isobutyl-phenyl)-propyl ester

(R)-2-[(R)-1-(4-Isobutyl-phenyl)-ethyl]-thiazolidine-4-carboxylic acid methyl ester; hydrochloride

Refernces

• 1、 Bellotti, Peter,Erchinger, Johannes E.,Glorius, Frank,Huang, Huan-Ming,Paulisch, Tiffany O.. "Radical Carbonyl Umpolung Arylation via Dual Nickel Catalysis". supporting information. . Retrieved 2022/02/01.
• 2、 Lu, Zeye,Zheng, Qingshu,Zeng, Guangkuo,Kuang, Yunyan,Clark, James H.,Tu, Tao. "Highly efficient NHC-iridium-catalyzed β-methylation of alcohols with methanol at low catalyst loadings". . p. 1361 - 1366. Retrieved 2021/06/30.