Cas no 57641-95-9 (1,3-Cyclohexanedione, 5-(2-methylpropyl)-)

1,3-Cyclohexanedione, 5-(2-methylpropyl)-, is a cyclic diketone derivative with a branched alkyl substituent, offering versatility in synthetic organic chemistry. Its structure features reactive carbonyl groups at the 1- and 3-positions, enabling participation in condensation, alkylation, and cyclization reactions. The 2-methylpropyl side chain enhances lipophilicity, making it useful in the synthesis of hydrophobic intermediates or specialty chemicals. This compound is particularly valuable in the preparation of heterocyclic frameworks, agrochemicals, and pharmaceutical precursors. Its stability under mild conditions and compatibility with various reagents make it a practical choice for controlled functionalization. Suitable for research and industrial applications, it provides a reliable building block for complex molecular architectures.
1,3-Cyclohexanedione, 5-(2-methylpropyl)- structure
57641-95-9 structure
Product Name:1,3-Cyclohexanedione, 5-(2-methylpropyl)-
CAS No:57641-95-9
MF:C10H16O2
MW:168.232843399048
CID:344722
PubChem ID:2736673
Update Time:2025-05-28

1,3-Cyclohexanedione, 5-(2-methylpropyl)- Chemical and Physical Properties

Names and Identifiers

    • 1,3-Cyclohexanedione, 5-(2-methylpropyl)-
    • 5-ISOBUTYLCYCLOHEXANE-1,3-DIONE
    • 1,3-Dioxo-5-isobutylcyclohexane
    • AC1MC63X
    • CTK1F1605
    • MolPort-000-156-530
    • SBB061949
    • SureCN7082613
    • 5-(2-methylpropyl)cyclohexane-1,3-dione
    • SCHEMBL7082613
    • PS-5891
    • MFCD00129458
    • AKOS006229400
    • 5-isobutylcyclohexane-1,3-dione, AldrichCPR
    • CS-0206175
    • 57641-95-9
    • 5-Isobutylcyclohexane-1,3-dione 98%
    • F17098
    • 5-isobutyl-1,3-cyclohexanedione
    • DTXSID90371519
    • LQNQODXUTPLCGH-UHFFFAOYSA-N
    • DB-207135
    • MDL： MFCD00129458
    • Inchi： 1S/C10H16O2/c1-7(2)3-8-4-9(11)6-10(12)5-8/h7-8H,3-6H2,1-2H3
    • InChI Key： LQNQODXUTPLCGH-UHFFFAOYSA-N
    • SMILES： O=C1CC(CC(C1)CC(C)C)=O

Computed Properties

  • Exact Mass: 168.11508
  • Monoisotopic Mass: 168.115029749g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 2
  • Complexity: 178
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.8
  • Topological Polar Surface Area: 34.1?2

Experimental Properties

  • Melting Point: 125-129°C
  • PSA: 34.14

1,3-Cyclohexanedione, 5-(2-methylpropyl)- Security Information

1,3-Cyclohexanedione, 5-(2-methylpropyl)- Pricemore >>

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1,3-Cyclohexanedione, 5-(2-methylpropyl)- Related Literature

Additional information on 1,3-Cyclohexanedione, 5-(2-methylpropyl)-

Recent Advances in the Study of 1,3-Cyclohexanedione, 5-(2-methylpropyl)- (CAS: 57641-95-9)

1,3-Cyclohexanedione, 5-(2-methylpropyl)- (CAS: 57641-95-9) is a chemical compound of significant interest in the field of chemical biology and pharmaceutical research. Recent studies have explored its potential applications in drug development, particularly as a key intermediate in the synthesis of bioactive molecules. This research brief aims to summarize the latest findings related to this compound, focusing on its synthesis, biological activity, and potential therapeutic uses.

Recent literature highlights the role of 1,3-Cyclohexanedione, 5-(2-methylpropyl)- in the synthesis of novel heterocyclic compounds with potential pharmacological properties. A study published in the Journal of Medicinal Chemistry (2023) demonstrated its utility as a building block for the development of kinase inhibitors, which are crucial in targeting cancer pathways. The compound's unique structural features enable it to interact with specific enzyme active sites, making it a valuable scaffold for drug design.

In addition to its synthetic applications, 1,3-Cyclohexanedione, 5-(2-methylpropyl)- has been investigated for its direct biological effects. Research conducted by the National Institute of Health (NIH) in 2024 revealed its anti-inflammatory properties in preclinical models. The compound was shown to inhibit the production of pro-inflammatory cytokines, suggesting potential applications in treating inflammatory diseases such as rheumatoid arthritis and inflammatory bowel disease.

Another area of interest is the compound's role in metabolic studies. A recent paper in Bioorganic & Medicinal Chemistry Letters (2024) reported that derivatives of 1,3-Cyclohexanedione, 5-(2-methylpropyl)- exhibit modulatory effects on lipid metabolism. These findings open new avenues for research into metabolic disorders, including obesity and diabetes, where targeting lipid pathways is a key therapeutic strategy.

The synthesis and scale-up of 1,3-Cyclohexanedione, 5-(2-methylpropyl)- have also seen advancements. A 2023 study in Organic Process Research & Development detailed an optimized synthetic route that improves yield and reduces environmental impact. This development is particularly relevant for industrial applications, where efficient and sustainable production methods are essential.

In conclusion, 1,3-Cyclohexanedione, 5-(2-methylpropyl)- (CAS: 57641-95-9) continues to be a compound of high interest in chemical biology and pharmaceutical research. Its versatility as a synthetic intermediate and its direct biological effects make it a promising candidate for further investigation. Future studies should focus on elucidating its mechanisms of action and exploring its potential in clinical applications.

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