4-Methylcholanthrene

Base Information

• Chemical Name: 4-Methylcholanthrene
• CAS No.: 17012-89-4
• Molecular Formula: C₂₁H₁₆
• Molecular Weight: 268.358
• Hs Code.: 2902909090
• DSSTox Substance ID: DTXSID90168800
• Nikkaji Number: J33.956C
• Wikidata: Q83038416
• Mol file: 17012-89-4.mol

Synonyms:4-Methylcholanthrene;Cholanthrene, 4-methyl-;17012-89-4;4-methyl-1,2-dihydrobenzo[j]aceanthrylene;22-Methylcholanthrene;BRN 3316624;1,2-Dihydro-4-methylbenz(j)aceanthrylene;Benz(j)aceanthrylene, 1,2-dihydro-4-methyl-;Benz(j)aceanthrylene, 1,2-dihydro-4-methyl- (9CI);DTXSID90168800

Chemical Property of 4-Methylcholanthrene

Chemical Property:

• Vapor Pressure: 9.15E-10mmHg at 25°C
• Melting Point: 154.75°C
• Refractive Index: 1.7640 (estimate)
• Boiling Point: 503.4°Cat760mmHg
• Flash Point: 251.4°C
• PSA: 0.00000
• Density: 1.223g/cm³
• LogP: 5.55320
• XLogP3: 6.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 268.125200510
• Heavy Atom Count: 21
• Complexity: 399

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=CC3=C(C=CC4=CC=CC=C43)C5=C2C(=C1)CC5

Technology Process of 4-Methylcholanthrene

There total 5 articles about 4-Methylcholanthrene 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:

→ 3-methylcholanthrene (17012-89-4)

Guidance literature:

at 410 - 415 ℃;

DOI:10.1021/ja01865a054

Reference yield:

4-methyl-1,2,2a,3,4,5-hexahydro-benz[j]aceanthrylene (708267-84-9) → 3-methylcholanthrene (17012-89-4)

Guidance literature:

With palladium on activated charcoal; at 300 - 310 ℃;

DOI:10.1021/jo01201a003

Reference yield:

4-methyl-2a,3,4,5-tetrahydro-2H-benz[j]aceanthrylen-1-one (873416-69-4) → 3-methylcholanthrene (17012-89-4)

Guidance literature:

Multi-step reaction with 2 steps

1: amalgamated zinc; aqueous HCl; acetic acid

2: palladium coal / 300 - 310 °C

With hydrogenchloride; palladium on activated charcoal; amalgamated zinc; acetic acid;

DOI:10.1021/jo01201a003

upstream raw materials:

4-methyl-1,2,2a,3,4,5-hexahydro-benz[j]aceanthrylene

4-methyl-2a,3,4,5-tetrahydro-2H-benz[j]aceanthrylen-1-one