3-Methylcholanthrene-1-one

Base Information

• Chemical Name: 3-Methylcholanthrene-1-one
• CAS No.: 3343-07-5
• Molecular Formula: C21H14 O
• Molecular Weight: 282.35
• Hs Code.: 2914399090
• DSSTox Substance ID: DTXSID70187074
• Nikkaji Number: J33.970I
• Wikidata: Q83058626
• Mol file: 3343-07-5.mol

Synonyms:1-oxo-3-methylcholanthrene;3-methylcholanthrene-1-one

Chemical Property of 3-Methylcholanthrene-1-one

Chemical Property:

• Vapor Pressure: 1.1E-11mmHg at 25°C
• Refractive Index: 1.4800 (estimate)
• Boiling Point: 538.9°Cat760mmHg
• Flash Point: 241.9°C
• PSA: 17.07000
• Density: 1.307g/cm³
• LogP: 5.19340
• XLogP3: 5.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 282.104465066
• Heavy Atom Count: 22
• Complexity: 469

Purity/Quality:

99% ^*data from raw suppliers

1-Keto-3-methylcholanthrene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2CC(=O)C3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1
• Uses: 1-Keto-3-methylcholanthrene is a product of the one electron oxidation of 3-Methylcholanthrene and is also present in mammalian metabolism as a carcinogen.

Technology Process of 3-Methylcholanthrene-1-one

There total 8 articles about 3-Methylcholanthrene-1-one 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: 5.0%

methylcholanthrene (56-49-5) → 3-methylbenz[j]aceanthrylene (3343-10-0) + 3-Methyl-cholanthren-1-on (3343-07-5)

Guidance literature:

With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In water; acetic acid; at 40 ℃; for 1h;

DOI:10.1021/jo00254a035

Reference yield:

methylcholanthrene (56-49-5) → 3-Methyl-cholanthren-1-on (3343-07-5)

Guidance literature:

With sodium dichromate; acetic acid; at 20 ℃;

DOI:10.1039/jr9340000428 DOI:10.1021/ja01277a077

Reference yield:

(+/-)-1-Hydroxy-3-methyl-cholanthren (3342-98-1) → 3-Methyl-cholanthren-1-on (3343-07-5)

Guidance literature:

With sodium dichromate; acetic acid; at 20 ℃;

DOI:10.1021/ja01277a077

upstream raw materials:

methylcholanthrene

(+/-)-1-Hydroxy-3-methyl-cholanthren

lead(IV) tetraacetate

acetic acid

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