3-[4-(2-Methylpropyl)phenyl]propanal

Base Information

• Chemical Name: 3-[4-(2-Methylpropyl)phenyl]propanal
• CAS No.: 40764-03-2
• Molecular Formula: C13H18 O
• Molecular Weight: 190.285
• DSSTox Substance ID: DTXSID20575649
• Nikkaji Number: J247.522G
• Wikidata: Q82465060
• Mol file: 40764-03-2.mol

Synonyms:40764-03-2;Benzenepropanal, 4-(2-methylpropyl)-;3-[4-(2-Methylpropyl)phenyl]propanal;3-(4-ISOBUTYL-PHENYL)-PROPIONALDEHYDE;3-(4-Isobutylphenyl)propanal;Benzenepropanal,4-(2-methylpropyl)-;SCHEMBL1516646;DTXSID20575649;NSBVUMUHYMLXLM-UHFFFAOYSA-N;3-(4-isobutylphenyl)-propionaldehyde;AKOS006290567;EN300-1826879

Chemical Property of 3-[4-(2-Methylpropyl)phenyl]propanal

Chemical Property:

• Vapor Pressure: 0.006mmHg at 25°C
• Refractive Index: 1.499
• Boiling Point: 273.27°C at 760 mmHg
• Flash Point: 122.912°C
• PSA: 17.07000
• Density: 0.941g/cm³
• LogP: 3.01660
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 190.135765193
• Heavy Atom Count: 14
• Complexity: 155

Purity/Quality:

97% ^*data from raw suppliers

3-(4-ISOBUTYL-PHENYL)-PROPIONALDEHYDE 95.00% ^*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)CCC=O

Technology Process of 3-[4-(2-Methylpropyl)phenyl]propanal

There total 12 articles about 3-[4-(2-Methylpropyl)phenyl]propanal 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: 91.0%

carbon monoxide (201230-82-2) + p-isobutylstyrene (63444-56-4) → 2-(4-isobutylphenyl)propionaldehyde (51407-46-6) + 3-(4-i-butyl-phenyl)-propanal (40764-03-2)

Guidance literature:

With chloro(1,5-cyclooctadiene)rhodium(I) dimer; hydrogen; sodium 4-dodecylbenzenesulfonate; Sodium; 2-[bis-(2-diphenylphosphanyl-ethyl)-carbamoyl]-benzenesulfonate; In water; toluene; at 60 ℃; under 30003 Torr;

DOI:10.1016/j.cclet.2021.07.068

Reference yield: 12.0%

carbon monoxide (201230-82-2) + p-isobutylstyrene (63444-56-4) → S-2-(p-isobutylphenyl)propionaldehyde (110773-62-1) + (2R)-2-<4-(2-Methylpropyl)phenyl>propanal (114937-27-8) + 3-(4-i-butyl-phenyl)-propanal (40764-03-2)

Guidance literature:

With acetylacetonatodicarbonylrhodium(l); hydrogen; (R,S)-binaphos; In benzene; at 60 ℃; for 66h; under 38000 Torr; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

DOI:10.1021/ja970049d

Reference yield:

carbon monoxide (201230-82-2) + p-isobutylstyrene (63444-56-4) → (2R)-2-<4-(2-Methylpropyl)phenyl>propanal (114937-27-8) + 3-(4-i-butyl-phenyl)-propanal (40764-03-2)

Guidance literature:

With hydrogen; acetylacetonatodicarbonylrhodium(l); (R,S)-Ph₂P-binaphthyl-cyclic binaphthylphosphoramidite; In benzene; at 60 ℃; for 24h; under 15200 Torr;

DOI:10.1021/ja057065s

upstream raw materials:

carbon monoxide

p-isobutylstyrene

S-(-)-1-(-)-[4-isobutylphenyl]-chloroethane

1-(4-isobutylphenyl)ethanol