2-(4-Isobutylphenyl)propionaldehyde

Base Information

• Chemical Name: 2-(4-Isobutylphenyl)propionaldehyde
• CAS No.: 51407-46-6
• Molecular Formula: C13H18 O
• Molecular Weight: 190.285
• Hs Code.: 2912299000
• European Community (EC) Number: 257-180-0
• UNII: ALC8A4Q82T
• DSSTox Substance ID: DTXSID00965721
• Nikkaji Number: J859.978E,J247.520K
• Mol file: 51407-46-6.mol

Synonyms:51407-46-6;2-(4-Isobutylphenyl)propionaldehyde;2-[4-(2-methylpropyl)phenyl]propanal;2-(4-Isobutylphenyl)propanal;Ibuprofenal;EINECS 257-180-0;ALC8A4Q82T;Benzeneacetaldehyde, .alpha.-methyl-4-(2-methylpropyl)-;UNII-ALC8A4Q82T;SCHEMBL1178318;2-(4-Isobutylphenyl)propanal #;DTXSID00965721;2-(4-isobutylphenyl)propanaldehyde;(2S)-2-(4-Isobutylphenyl)propanal;2-(4-isobutylphenyl)-propionaldehyde;2-Propanal, 2-(4-isobutylphenyl)-;2-(4-isobutyl-phenyl)-propionaldehyde;AKOS006279075;(2RS)-2-(4-isobutylphenyl)-propanal;alpha-(4-isobutylphenyl)propionaldehyde;alpha-(p-isobutylphenyl)-propionaldehyd;EN300-1868742;(2RS)-2-[4-(2-Methylpropyl)phenyl]propan-1-al;A828569;W-109235;Z3227040728;.ALPHA.-METHYL-4-(2-METHYLPROPYL)BENZENEACETALDEHYDE

Chemical Property of 2-(4-Isobutylphenyl)propionaldehyde

Chemical Property:

• Vapor Pressure: 0.005mmHg at 25°C
• Boiling Point: 276.865°C at 760 mmHg
• Flash Point: 126.026°C
• PSA: 17.07000
• Density: 0.937g/cm³
• LogP: 3.18750
• Storage Temp.: Hygroscopic, Refrigerator, under inert atmosphere
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 190.135765193
• Heavy Atom Count: 14
• Complexity: 166

Purity/Quality:

99% ^*data from raw suppliers

2-(4-Isobutylphenyl)propanal ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)CC1=CC=C(C=C1)C(C)C=O
• Uses: 2-(4-Isobutylphenyl)propanal is an impurity of the drug Ibuprofen (I140000), a selective cyclooxygenase inhibitor that also inhibits PGH synthase-1 and PGH synthase-2 with comparable potency.

Technology Process of 2-(4-Isobutylphenyl)propionaldehyde

There total 24 articles about 2-(4-Isobutylphenyl)propionaldehyde 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: 98.5%

methyl-phenyl-thioether (100-68-5) + (R/S)-4-isobutyl-α-methylstyrene oxide (56374-24-4) → 2-(4-isobutylphenyl)propionaldehyde (51407-46-6)

Guidance literature:

In dichloromethane;

Reference yield: 94.0%

N-methoxy-N-methyl-2-(4-isobutylphenyl)propanamide (1246302-53-3) → 2-(4-isobutylphenyl)propionaldehyde (51407-46-6)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 20 ℃; for 1h;

Reference yield: 92.0%

2-(4-isobutylphenyl)prop-2-en-1-ol (1424343-26-9) → 2-(4-isobutylphenyl)propionaldehyde (51407-46-6)

Guidance literature:

With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 20 ℃; for 8h;

DOI:10.1246/cl.2012.1597

upstream raw materials:

carbon monoxide

p-isobutylstyrene

2-(4-isobutylphenyl)propan-1-ol

(E/Z)-1-isobutyl-4-(prop-1-en-1-yl)benzene

Downstream raw materials:

4-(4-isobutylphenyl)pent-3-enoic acid

2-(4-isobutylphenyl)propanal dimethyl acetal

1-(4-isobutyl-phenyl)-ethanone

ibuprofen

Refernces

• 1、 -. "COMPOUNDS AND METHODS FOR TREATMENT OF HEDGEHOG PATHWAY ASSOCIATED CONDITIONS". . . Retrieved 2020/01/24.
• 2、 Tassano, Erika,Faber, Kurt,Hall, Mélanie. "Biocatalytic Parallel Interconnected Dynamic Asymmetric Disproportionation of α-Substituted Aldehydes: Atom-Efficient Access to Enantiopure (S)-Profens and Profenols". supporting information. p. 2742 - 2751. Retrieved 2018/07/29.