Benzenepropanal, 4-methyl-

Base Information

• Chemical Name: Benzenepropanal, 4-methyl-
• CAS No.: 5406-12-2
• Molecular Formula: C10H12O
• Molecular Weight: 148.205
• Hs Code.: 2912299000
• European Community (EC) Number: 226-460-4
• NSC Number: 5304
• UNII: 1RMD883W6C
• DSSTox Substance ID: DTXSID2063844
• Nikkaji Number: J217.968G
• Wikidata: Q27252798
• Mol file: 5406-12-2.mol

Synonyms:Benzenepropanal, 4-methyl-;5406-12-2;3-(4-METHYLPHENYL)PROPIONALDEHYDE;3-(4-methylphenyl)propanal;p-Methylhydrocinnamic aldehyde;Hydrocinnamaldehyde, p-methyl-;3-p-Tolylpropionaldehyde;Benzenepropanal,4-methyl-;3-(p-Methylphenyl)propanal;4-Methylbenzenepropanal;3-P-TOLYLPROPANAL;1RMD883W6C;NSC 5304;NSC-5304;EINECS 226-460-4;MFCD04112993;3-(p-tolyl)propanal;3-p-tolyl-propionaldehyde;NSC5304;3-(P-TOLYL)PROPIONALDEHYDE;3-p-tolylpropan-1-al;UNII-1RMD883W6C;SCHEMBL364888;DTXSID2063844;3-(4-methylphenyl)propanaldehyde;3-(4-Methyl-phenyl)-propionaldehyde;AKOS010078001;AB17667;LS-30980;EN300-266204;Q27252798

Chemical Property of Benzenepropanal, 4-methyl-

Chemical Property:

• Vapor Pressure: 0.0885mmHg at 25°C
• Refractive Index: 1.508
• Boiling Point: 225 °C at 760 mmHg
• Flash Point: 99.4 °C
• PSA: 17.07000
• Density: 0.972 g/cm³
• LogP: 2.12650
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 148.088815002
• Heavy Atom Count: 11
• Complexity: 112

Purity/Quality:

98%min ^*data from raw suppliers

3-(4-Methylphenyl)propionaldehyde 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)CCC=O
• Uses: 3-(4-Methylphenyl)propionaldehyde (CAS# 5406-12-2) is reagent used in treatment and prevention of rabies and cancer.

Technology Process of Benzenepropanal, 4-methyl-

There total 38 articles about Benzenepropanal, 4-methyl- 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: 93.4%

1-ethenyl-4-methylbenzene (622-97-9,24936-41-2) + carbon monoxide (201230-82-2) → 2-(4-methylphenyl)propanal (33596-66-6,122091-53-6,122091-55-8,99-72-9) + 3-(4-methylphenyl)propionaldehyde (5406-12-2)

Guidance literature:

With hydrogen; In tetrahydrofuran; at 45 ℃; for 14h; under 51716.2 Torr; regioselective reaction; Autoclave; Inert atmosphere; Green chemistry;

DOI:10.1039/c6ra03859j

Reference yield: 88.0%

3-(4-Methylphenyl)propanoic acid (1505-50-6) → 3-(4-methylphenyl)propionaldehyde (5406-12-2)

Guidance literature:

With methylphenylsilane; 2,2-dimethylpropanoic anhydride; Tri(p-tolyl)phosphine; bis(dibenzylideneacetone)-palladium⁽⁰⁾; In toluene; at 60 ℃; for 20h; Schlenk technique; Inert atmosphere;

DOI:10.1002/adsc.201300451

Reference yield: 86.5%

4-tolyl iodide (624-31-7) + allyl alcohol (107-18-6) → 3-(4-methylphenyl)propionaldehyde (5406-12-2)

Guidance literature:

With amberlite IRA-400 (basic); palladium diacetate; In N,N-dimethyl-formamide; at 80 ℃; for 5h;

DOI:10.1081/SCC-120015763

upstream raw materials:

toluene

acrolein

1-ethenyl-4-methylbenzene

carbon monoxide

Downstream raw materials:

C₁₈H₂₅N₃

C₁₆H₁₉NO₂

(E)-ethyl-5-(p-tolyl)pent-2-enoate

1-(2-bromobenzyl)-5-(4-methylbenzyl)-3,4-dihydropyridin-2(1H)-one

Refernces

• 1、 Nouaille, Augustin,Pannecoucke, Xavier,Poisson, Thomas,Couve-Bonnaire, Samuel. "Access to Trisubstituted Fluoroalkenes by Ruthenium-Catalyzed Cross-Metathesis". . p. 2140 - 2147. Retrieved 2021/03/06.
• 2、 Liu, Lei,Chen, Xiao-Chao,Yang, Shu-Qing,Yao, Yin-Qing,Lu, Yong,Liu, Ye. "Insight into decomposition of formic acid to syngas required for Rh-catalyzed hydroformylation of olefins". . p. 406 - 415. Retrieved 2020/12/07.