2,4,5-Trimethylbenzaldehyde

Base Information

• Chemical Name: 2,4,5-Trimethylbenzaldehyde
• CAS No.: 5779-72-6
• Molecular Formula: C10H12O
• Molecular Weight: 148.205
• Hs Code.: 2912299000
• European Community (EC) Number: 678-621-7
• DSSTox Substance ID: DTXSID80206482
• Nikkaji Number: J33.081G
• Wikidata: Q67879856
• Metabolomics Workbench ID: 45209
• Mol file: 5779-72-6.mol

Synonyms:duryl aldehyde

Chemical Property of 2,4,5-Trimethylbenzaldehyde

Chemical Property:

• Melting Point: 41-46 °C(lit.)
• Boiling Point: 244.9 °C at 760 mmHg
• Flash Point: 106 °C
• PSA: 17.07000
• Density: 0.988 g/cm³
• LogP: 2.42430
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: soluble in Methanol
• 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: 142

Purity/Quality:

98%,99%, ^*data from raw suppliers

2,4,5-Trimethylbenzaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,4,5-Trimethylbenzaldehyde

There total 60 articles about 2,4,5-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: 90.0%

carbon monoxide (201230-82-2) + 1,2,4-Trimethylbenzene (95-63-6) → 2,4,5-trimethylbenzaldehyde (5779-72-6) + 3-Formyl-2,5,6-trimethylbenzenesulfonyl fluoride

Guidance literature:

With antimony pentafluoride; fluorosulphonic acid; at 0 ℃; for 1h;

DOI:10.1021/jo00117a041

Reference yield: 85.0%

1-bromo-2,4,5-trimethylbenzene (5469-19-2) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 2,4,5-trimethylbenzaldehyde (5779-72-6)

Guidance literature:

1-bromo-2,4,5-trimethylbenzene; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 2h; Inert atmosphere;

N,N-dimethyl-formamide; In tetrahydrofuran; hexane; at -78 ℃; for 6h; Inert atmosphere;

DOI:10.1021/jacs.7b08592

Reference yield: 76.0%

1,2,4,5-tetramethylbenzene (95-93-2) → 2,4,5-trimethylbenzaldehyde (5779-72-6)

Guidance literature:

With pyridinium chlorochromate; In acetonitrile; for 4h; Heating;

DOI:10.1055/s-2005-917118

upstream raw materials:

para-xylene

1,2,4-Trimethylbenzene

1,2,4,5-tetramethylbenzene

hexamethylenetetramine

Downstream raw materials:

1,2,4,5-benzenetetracarboxylic acid

(2,4,5-trimethyl-phenyl)-acetonitrile

2,4,5-trimethyl-benzyl alcohol

(2,4,5-trimethyl-phenyl)-acetic acid

Refernces

• 1、 García Manche?o, Olga,Kuhlmann, Jan H.,Pérez-Aguilar, María Carmen,Piekarski, Dariusz G.,Uygur, Mustafa. "Metal- And additive-free C-H oxygenation of alkylarenes by visible-light photoredox catalysis". supporting information. p. 3392 - 3399. Retrieved 2021/05/21.
• 2、 -. "Methods for preparing benzene-ring-containing compounds from pinacol". Paragraph 0062; 0063; 0064; 0066; 0067. . Retrieved 2018/08/04.