3-Methyl-1,2,4-cyclopentanetrione

Base Information

• Chemical Name: 3-Methyl-1,2,4-cyclopentanetrione
• CAS No.: 4505-54-8
• Molecular Formula: C6H6O3
• Molecular Weight: 126.112
• Hs Code.: 2914299000
• NSC Number: 403804,150953
• UNII: 3842P8E6WU
• DSSTox Substance ID: DTXSID0021622
• Nikkaji Number: J145.111A
• Wikidata: Q27256741
• Mol file: 4505-54-8.mol

Synonyms:3-methylcyclopentane-1,2,4-trione;3-METHYL-1,2,4-CYCLOPENTANETRIONE;4505-54-8;1,2,4-Cyclopentanetrione, 3-methyl-;UNII-3842P8E6WU;3842P8E6WU;NSC-150953;NSC-403804;3-Methyl-1,4-cyclopentanetrione;1,4-Cyclopentanetrione, 3-methyl-;NSC150953;DTXSID0021622;FUWXZDKUAHOVLL-UHFFFAOYSA-N;1-Methylcyclopentane-2,3,5-trione;5-Methylcyclopentane-1,2,4-trione;NSC403804;3-methyl cyclopentane-1,2,4-trione;3-methyl-cyclopentane-1,2,4-trione;NSC 150953;NSC 403804;FT-0655630;A826709;Q27256741

Chemical Property of 3-Methyl-1,2,4-cyclopentanetrione

Chemical Property:

• Vapor Pressure: 0.015mmHg at 25°C
• Boiling Point: 256.9°C at 760 mmHg
• Flash Point: 105.5°C
• PSA: 51.21000
• Density: 1.284g/cm³
• LogP: -0.26650
• XLogP3: 0
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 126.031694049
• Heavy Atom Count: 9
• Complexity: 193

Purity/Quality:

99%min ^*data from raw suppliers

3-METHYL CYCLOPENTANE-1,2,4-TRIONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(=O)CC(=O)C1=O

Technology Process of 3-Methyl-1,2,4-cyclopentanetrione

There total 7 articles about 3-Methyl-1,2,4-cyclopentanetrione 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-methyl-2,4,5-trioxo-cyclopentyl)-glyoxylic acid ethyl ester (781-38-4) → 3-methylcyclopentane-1,2,4-trione (4505-54-8)

Guidance literature:

With phosphoric acid;

DOI:10.1021/ja01252a010

Reference yield:

oxalic acid diethyl ester (95-92-1) + butanone (78-93-3) → 3-methylcyclopentane-1,2,4-trione (4505-54-8)

Guidance literature:

Reference yield:

phosphoric acid (86119-84-8,7664-38-2) + (3-methyl-2,4,5-trioxo-cyclopentyl)-glyoxylic acid ethyl ester (781-38-4) → 3-methylcyclopentane-1,2,4-trione (4505-54-8)

Guidance literature:

DOI:10.1021/ja01252a010

upstream raw materials:

(3-methyl-2,4,5-trioxo-cyclopentyl)-glyoxylic acid ethyl ester

sodium ethanolate

ethyl-2,4-dioxohexanoate

oxalic acid diethyl ester

Downstream raw materials:

2-Methylcyclopentane-1,3-dione

4-hydroxy-2-methyl-1,3-cyclopentanedione

WNN₁₇₅₄-H₀₀₄

4-methoxy-5-methylcyclopent-4-ene-1,3-dione