2-(4-Isobutyrylphenyl)propionic Acid

Base Information

• Chemical Name: 2-(4-Isobutyrylphenyl)propionic Acid
• CAS No.: 65813-55-0
• Molecular Formula: C13H16 O3
• Molecular Weight: 220.268
• Hs Code.: 2918300090
• European Community (EC) Number: 641-471-8
• UNII: 0L2ZBN7PVB
• DSSTox Substance ID: DTXSID101289858
• Nikkaji Number: J2.357.680E
• Wikidata: Q27236927
• Mol file: 65813-55-0.mol

Synonyms:1-Oxo Ibuprofen;65813-55-0;2-(4-Isobutyrylphenyl)propionic Acid;2-[4-(2-methylpropanoyl)phenyl]propanoic Acid;0L2ZBN7PVB;2-(4-Isobutyrylphenyl)propanoic acid;(+/-)-2-(4-(2-Methylpropanoyl)phenyl)propanoic acid;(2RS)-2-(4-(2-Methylpropanoyl)phenyl)propanoic acid;(2RS)-2-[4-(2-Methyl-propanoyl)phenyl]propanoic Acid;(2RS)-2-[4-(2-Methylpropanoyl)phenyl] propanoic acid;UNII-0L2ZBN7PVB;(2rS)-2-[4-(2-methylpropanoyl)phenyl]propanoic acid;Ibuprofen Imp. J (EP);Ibuprofen USP Related Compound J;Ibuprofen USP RC J;Ibuprofen Related Compound J;Ibuprofen Impurity J;(2RS)-2-(4-ISOBUTYRYLPHENYL)PROPANOIC ACID;Ibuprofen specified impurity J [EP];SCHEMBL2940523;Benzeneacetic acid, alpha-methyl-4-(2-methyl-1-oxopropyl)-;DTXSID101289858;2-(4-Isobutyrylphenyl)propanoicacid;MFCD08275584;AKOS000280390;AKOS023901642;AS-83203;PD060425;IBUPROFEN IMPURITY J [EP IMPURITY];HY-121899;CS-0083644;FT-0673433;EN300-201477;W-203436;Q27236927;Benzeneacetic acid,a-methyl-4-(2-methyl-1-oxopropyl)-;Z1946040605;BENZENEACETIC ACID, .ALPHA.-METHYL-4-(2-METHYL-1-OXOPROPYL)-;IMP. J (EP): (2RS)-2-[4-(2-METHYLPROPANOYL)PHENYL]PROPANOIC ACID;(2RS)-2-(4-Isobutyrylphenyl)propionic acid, pharmaceutical impurity standard;alpha-Methyl-4-(2-methyl-1-oxopropyl)benzeneacetic Acid

Chemical Property of 2-(4-Isobutyrylphenyl)propionic Acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 85-87oC
• Boiling Point: 377.952°C at 760 mmHg
• PKA: 4.08±0.10(Predicted)
• Flash Point: 196.555°C
• PSA: 54.37000
• Density: 1.107g/cm³
• LogP: 2.71340
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 220.109944368
• Heavy Atom Count: 16
• Complexity: 262

Purity/Quality:

98%, ^*data from raw suppliers

1-OxoIbuprofen ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(=O)C1=CC=C(C=C1)C(C)C(=O)O
• Uses: 1-Oxo Ibuprofen, is a degradation product of Ibuprofen arising from oxidative and thermal treatments. 1-Oxo Ibuprofen is the Ibuprofen impurity J. 1-Oxo Ibuprofen (Ibuprofen EP Impurity J), is a degradation product of Ibuprofen arising from oxidative and thermal treatments. 1-Oxo Ibuprofen is the Ibuprofen impurity J. Degradation product of Ibuprofen arising from oxidative and thermal treatments. Ibuprofen impurity J

Technology Process of 2-(4-Isobutyrylphenyl)propionic Acid

There total 7 articles about 2-(4-Isobutyrylphenyl)propionic 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: 88.0%

ethyl 2-(4'-isobutrylphenyl)propionate → 2-(4'-isobutyrylphenyl)propionic acid (65813-55-0)

Guidance literature:

With sodium hydroxide; In methanol; water; at 20 ℃; for 2h;

Reference yield: 37.1%

ibuprofen (15687-27-1,58560-75-1) → 4-(2-methyl-1-propyl)benzaldehyde (40150-98-9) + 1-(4-isobutyl-phenyl)-ethanone (38861-78-8) + 2-(4-formylphenyl)propanoic acid (43153-07-7) + 1-ethyl-4-(2-methylpropyl)benzene (100319-40-2) + 1-(4-isobutylphenyl)ethanol (40150-92-3) + 2-(4'-isobutyrylphenyl)propionic acid (65813-55-0)

Guidance literature:

With 1,3,6,8-tetrahydro-2,4,5,7-pyrimido<5,4-g>pteridinetetrone; oxygen; In acetonitrile; for 3h; Product distribution; Mechanism; Ambient temperature; Irradiation; other reagents;

DOI:10.1039/c39910000601

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

upstream raw materials:

ibuprofen

Refernces

• 1、 Rubasinghege, Gayan,Gurung, Rubi,Rijal, Hom,Maldonado-Torres, Sabino,Chan, Andrew,Acharya, Shishir,Rogelj, Snezna,Piyasena, Menake. "Abiotic degradation and environmental toxicity of ibuprofen: Roles of mineral particles and solar radiation". . p. 22 - 32. Retrieved 2017/12/26.
• 2、 Das, Siddhartha,Brudvig, Gary W.,Crabtree, Robert H.. "High turnover remote catalytic oxygenation of alkyl groups: How steric exclusion of unbound substrate contributes to high molecular recognition selectivity". . p. 1628 - 1637. Retrieved 2008/09/18.