beta,4-Dimethylbenzenepropanal

Base Information

• Chemical Name: beta,4-Dimethylbenzenepropanal
• CAS No.: 16251-78-8
• Molecular Formula: C₁₁H₁₄O
• Molecular Weight: 162.232
• DSSTox Substance ID: DTXSID701310794
• Nikkaji Number: J3.197.381C
• Mol file: 16251-78-8.mol

Synonyms:16251-78-8;beta,4-Dimethylbenzenepropanal;SCHEMBL11295091;DTXSID701310794;4-Methylbenzene 1-(3-methylpropanal)

Chemical Property of beta,4-Dimethylbenzenepropanal

Chemical Property:

• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 162.104465066
• Heavy Atom Count: 12
• Complexity: 134

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(C)CC=O

Technology Process of beta,4-Dimethylbenzenepropanal

There total 17 articles about beta,4-Dimethylbenzenepropanal 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: 89.0%

1-methyl-4-isopropenylbenzene (1195-32-0) + carbon monoxide (201230-82-2) → 3-(p-tolyl)-butyraldehyde (16251-78-8)

Guidance literature:

With chloro(1,5-cyclooctadiene)rhodium(I) dimer; hydrogen; C₃₆H₃₂NO₃P₂^(1-)*Na⁽¹⁺⁾; sodium 4-dodecylbenzenesulfonate; In water; toluene; at 100 ℃; for 48h; under 22502.3 Torr;

DOI:10.1002/cctc.202101352

Reference yield: 81.0%

2,2-Dimethyl-5-p-tolyl-4,5-dihydro-[1,3]dioxepine (153867-10-8) → 3-(p-tolyl)-butyraldehyde (16251-78-8)

Guidance literature:

With ammonia; sodium; In tetrahydrofuran; at -33 ℃; for 1h;

DOI:10.1016/0040-4039(94)80030-8

Reference yield: 80.0%

formic acid (64-18-6) + 1-methyl-4-isopropenylbenzene (1195-32-0) → 3-(p-tolyl)-butyraldehyde (16251-78-8)

Guidance literature:

With 1,3-bis-(diphenylphosphino)propane; palladium diacetate; acetic anhydride; tetra-(n-butyl)ammonium iodide; In 1,2-dichloro-ethane; at 80 ℃; for 24h; regioselective reaction; Inert atmosphere; Molecular sieve;

DOI:10.1021/jacs.6b10297

upstream raw materials:

trans-Crotonaldehyde

tri(p-tolyl)antimony

2,2-Dimethyl-5-p-tolyl-4,5-dihydro-[1,3]dioxepine

(+/-)-ethyl 3-(4-methylphenyl)butanoate

Downstream raw materials:

3-(4-methylphenyl)butanoic acid

2-methyl-6-(p-tolyl)-3,3-bisphenylthioheptan-4-ol

4-hydroxy-2-methyl-6-p-tolylhept-2-ene

4-Hydroxy-2-methylene-6-p-tolyl-heptanoic acid ethyl ester