Benzeneacetic acid, 4-(1-hydroxy-2-methylpropyl)--alpha--methyl- (9CI)

Base Information

• Chemical Name: Benzeneacetic acid, 4-(1-hydroxy-2-methylpropyl)--alpha--methyl- (9CI)
• CAS No.: 53949-53-4
• Molecular Formula: C13H18O3
• Molecular Weight: 222.284
• Mol file: 53949-53-4.mol

Synonyms:Benzeneacetic acid, 4-(1-hydroxy-2-methylpropyl)--alpha--methyl- (9CI);1-Hydroxy Ibuprofen (Ibuprofen Impurity L)(Mixture of Diastereomers);2-[4'-(1-Hydroxy-2-methylpropyl)phenyl]propionic Acid;4-(1-Hydroxy-2-methylpropyl)-a-methylbenzeneacetic Acid

Chemical Property of Benzeneacetic acid, 4-(1-hydroxy-2-methylpropyl)--alpha--methyl- (9CI)

Chemical Property:

• Melting Point: 80-85°C
• Boiling Point: 367.5±22.0 °C(Predicted)
• PKA: 4.39±0.10(Predicted)
• PSA: 57.53000
• Density: 1.119±0.06 g/cm3(Predicted)
• LogP: 2.56410
• Storage Temp.: -20°C Freezer
• Solubility.: Acetonitrile (Slightly), Chloroform (Slightly, Heated), Methanol (Slightly)

Purity/Quality:

98%, ^*data from raw suppliers

1-HydroxyIbuprofen(IbuprofenImpurityL)(MixtureofDiastereomers) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Useful:

• Uses: 1-Hydroxy Ibuprofen (Ibuprofen EP Impurity L) is a degradation product of Ibuprofen. Degradation product of Ibuprofen. Ibuprofen impurity L

Technology Process of Benzeneacetic acid, 4-(1-hydroxy-2-methylpropyl)--alpha--methyl- (9CI)

There total 8 articles about Benzeneacetic acid, 4-(1-hydroxy-2-methylpropyl)--alpha--methyl- (9CI) 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:

ibuprofen (15687-27-1,58560-75-1) → 1-(4-isobutyl-phenyl)-ethanone (38861-78-8) + 2-(4-formylphenyl)propanoic acid (43153-07-7) + 4-acetyl-benzoic acid (586-89-0) + 4-isobutylbenzoic acid (38861-88-0) + 2-(4-(1-hydroxy-2-methylpropyl)phenyl)propanoic acid (53949-53-4) + 1-(4-isobutylphenyl)ethanol (40150-92-3) + 2-(4-isobutyl-phenyl)-2-hydroxy-propionic acid (60057-62-7) + 2-(4'-isobutyrylphenyl)propionic acid (65813-55-0) + 4-(3-hydroxy-2-methylpropanoyl)benzoic acid + 2-(4-isobutylphenyl)-5-methylhexan-3-ol + (±)-4-(1-carboxyethyl)benzoic acid (67381-50-4)

Guidance literature:

With kaolinite; In water; pH=3.7 - 4.5; Reagent/catalyst; Wavelength; Kinetics; Mechanism; UV-irradiation;

DOI:10.1016/j.watres.2017.12.016

Reference yield:

ibuprofen (15687-27-1,58560-75-1) → 4-Ethylphenol (123-07-9) + hydratropic acid (492-37-5,2328-24-7) + 1-(4-isobutyl-phenyl)-ethanone (38861-78-8) + 4-isobutylphenol (4167-74-2) + 4-isobutylbenzoic acid (38861-88-0) + 2-(4-(1-hydroxy-2-methylpropyl)phenyl)propanoic acid (53949-53-4) + 1-ethyl-4-(2-methylpropyl)benzene (100319-40-2) + 1-(4-isobutylphenyl)ethanol (40150-92-3) + 2-[2-hydroxy-4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid + (±)-4-(1-carboxyethyl)benzoic acid (67381-50-4) + oxalic acid (144-62-7,97993-78-7) + 4-ethylbenzylaldehyde (4748-78-1)

Guidance literature:

With dihydrogen peroxide; horseradish peroxidase; In aq. phosphate buffer; at 24.84 ℃; for 1h; under 759.826 Torr; pH=7; Temperature; Pressure; Activation energy; Catalytic behavior; Kinetics; Thermodynamic data; Sonication; Enzymatic reaction;

DOI:10.1016/j.ultsonch.2015.11.002

Reference yield:

ibuprofen (15687-27-1,58560-75-1) → 3-hydroxyvaleric acid (42482-20-2,53538-53-7,79516-59-9,10237-77-1) + 4-oxohexanoic acid (1117-74-4) + 4-acetyl-benzoic acid (586-89-0) + 2-(4-(1-hydroxy-2-methylpropyl)phenyl)propanoic acid (53949-53-4) + 1-(4-isobutylphenyl)ethanol (40150-92-3)

Guidance literature:

With water; titanium(IV) oxide; for 1h; Kinetics; Photolysis; UV-irradiation;

DOI:10.1002/jms.3320

upstream raw materials:

C₂₁H₃₅O₇P

ibuprofen

sodium 2-(4-isobutylphenyl)propionate

Refernces

• 1、 Fürst, Maximilian J. L. J.,Kerschbaumer, Bianca,Rinnofner, Claudia,Migglautsch, Anna K.,Winkler, Margit,Fraaije, Marco W.. "Exploring the Biocatalytic Potential of a Self-Sufficient Cytochrome P450 from Thermothelomyces thermophila". . p. 2487 - 2496. Retrieved 2019/03/26.
• 2、 Musmarra, Dino,Prisciandaro, Marina,Capocelli, Mauro,Karatza, Despina,Iovino, Pasquale,Canzano, Silvana,Lancia, Amedeo. "Degradation of ibuprofen by hydrodynamic cavitation: Reaction pathways and effect of operational parameters". . p. 76 - 83. Retrieved 2015/09/28.