3,4,5-Trimethylbenzaldehyde

Base Information

• Chemical Name: 3,4,5-Trimethylbenzaldehyde
• CAS No.: 5779-74-8
• Molecular Formula: C10H12O
• Molecular Weight: 148.205
• DSSTox Substance ID: DTXSID50484578
• Metabolomics Workbench ID: 45211
• Nikkaji Number: J2.364.836I
• Wikidata: Q82323071
• Mol file: 5779-74-8.mol

Synonyms:3,4,5-trimethylbenzaldehyde;5779-74-8;5-Aldehydohemimellitene;SCHEMBL814444;DTXSID50484578;CHEBI:195892;AKOS006332100;E10158

Chemical Property of 3,4,5-Trimethylbenzaldehyde

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 148.088815002
• Heavy Atom Count: 11
• Complexity: 130

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1C)C)C=O

Technology Process of 3,4,5-Trimethylbenzaldehyde

There total 11 articles about 3,4,5-Trimethylbenzaldehyde 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: 61.0%

dihydroxy-methyl-borane (13061-96-6) + trifluoromethanesulfonic acid 4-formyl-2,6-dimethylphenyl ester (188112-49-4) → 3,4,5-trimethylbenzaldehyde (5779-74-8)

Guidance literature:

With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; potassium carbonate; In tetrahydrofuran; water; Reflux;

DOI:10.1055/s-0033-1340302

Reference yield: 52.0%

3,4,5-trimethyl-benzoyl chloride (57498-46-1) → 3,4,5-trimethylbenzaldehyde (5779-74-8)

Guidance literature:

With hydrogen; Pd-BaSO₄; In xylene;

DOI:10.1016/S0040-4020(01)96389-6

Reference yield: 42.0%

1,2,3,5-Tetramethylbenzene (527-53-7) → 2,3,4,6-tetramethyl-1-nitrobenzene (42887-63-8) + 3,4,5-trimethylbenzaldehyde (5779-74-8) + 3,4,5-trimethylphenylnitromethane (60367-98-8) + 2,3,5-trimethylphenylnitromethane

Guidance literature:

With Nitrogen dioxide; In various solvent(s); at 20 ℃; for 2h; in the dark;

DOI:10.3891/acta.chem.scand.50-0991

upstream raw materials:

3,4,5-trimethylbenzyl alcohol

1,2,3,5-Tetramethylbenzene

3,4,5-trimethyl-benzoyl chloride

3,4,5-trimethylbenzoic acid

Downstream raw materials:

1-methyl-2-(3,4,5-trimethyl-phenyl)-ethylamine

2,6-Dinitro-3,4,5-trimethyl-benzaldehyd

2-Nitro-3,4,5-trimethyl-benzaldehyd

(E)-2-(2-methyl-5-nitro-1H-imidazol-1-yl)-N'-(3,4,5-trimethylbenzylidene)acetohydrazide