4-Methylchrysene

Base Information

• Chemical Name: 4-Methylchrysene
• CAS No.: 3351-30-2
• Molecular Formula: C₁₉H₁₄
• Molecular Weight: 242.32
• Hs Code.: 2902909090
• European Community (EC) Number: 681-937-8
• UNII: TWU6H5YT57
• DSSTox Substance ID: DTXSID8074817
• Nikkaji Number: J33.981D
• Wikidata: Q27155985
• Mol file: 3351-30-2.mol

Synonyms:4-methylchrysene

Chemical Property of 4-Methylchrysene

Chemical Property:

• Vapor Pressure: 7.61E-08mmHg at 25°C
• Melting Point: 151.5°C
• Refractive Index: 1.7480 (estimate)
• Boiling Point: 449.4°C at 760 mmHg
• Flash Point: 217.8°C
• PSA: 0.00000
• Density: 1.164g/cm³
• LogP: 5.45460
• Storage Temp.: 2-8°C
• XLogP3: 6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 242.109550447
• Heavy Atom Count: 19
• Complexity: 320

Purity/Quality:

99%, ^*data from raw suppliers

4-MethylChrysene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C(=CC=C1)C=CC3=C2C=CC4=CC=CC=C43
• Uses: 4-Methylchrysene is one of the methylated chrysenes (MeChry), as an aryl hydrocarbon receptor (AhR) agonist. Methylated chrysenes (MeChry) are important cigarette smoke constituents and 5-MeChry has been listed as possibly carcinogenic to humans. 4-Methylchrysene is a possible carcinogenic agent.

Technology Process of 4-Methylchrysene

There total 6 articles about 4-Methylchrysene 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:

4-keto-1,2,3,4-tetrahydrochrysene (66267-06-9) → 4-methylchrysene (3351-30-2)

Guidance literature:

With diethyl ether; methyl magnesium halide; benzene; Erhitzen der nach der Hydrolyse erhaltenen Reaktionsprodukte mit Palladium-Kohle auf 300-320grad;

DOI:10.1021/ja01876a006 DOI:10.1021/jo01216a012

Reference yield:

(+/-)-4-methyl-1,2,3,11,12,12a-hexahydro-chrysene → 4-methylchrysene (3351-30-2)

Guidance literature:

With palladium on activated charcoal; at 300 - 320 ℃;

DOI:10.1021/jo50008a014

Reference yield:

2,3,7,8,9,10-hexahydro-1H-chrysen-4-one (22339-77-1) → 4-methylchrysene (3351-30-2)

Guidance literature:

With diethyl ether; methyl magnesium halide; benzene; Erhitzen der nach der Hydrolyse erhaltenen Reaktionsprodukte mit Palladium-Kohle auf 300-320grad;

DOI:10.1021/jo01210a009

upstream raw materials:

4-keto-1,2,3,4-tetrahydrochrysene

2,3,7,8,9,10-hexahydro-1H-chrysen-4-one

methyl magnesium iodide

diethyl ether