Cas no 13058-38-3 (5-Methylhexa-1,4-dien-3-one)

5-Methylhexa-1,4-dien-3-one is an unsaturated ketone with a molecular formula of C7H10O, featuring a conjugated diene and carbonyl functional group. This structure imparts reactivity in Diels-Alder and Michael addition reactions, making it a valuable intermediate in organic synthesis. Its α,β-unsaturated ketone moiety allows for selective nucleophilic attack, while the diene system facilitates cycloaddition processes. The compound is typically used in the preparation of complex cyclic frameworks and fine chemicals. Its volatility and moderate stability under inert conditions make it suitable for controlled reactions. Handling requires precautions due to potential sensitivity to light and air.
5-Methylhexa-1,4-dien-3-one structure
5-Methylhexa-1,4-dien-3-one structure
Product Name:5-Methylhexa-1,4-dien-3-one
CAS No:13058-38-3
MF:C7H10O
MW:110.153702259064
MDL:MFCD17015392
CID:829370
PubChem ID:12262379
Update Time:2025-11-02

5-Methylhexa-1,4-dien-3-one Chemical and Physical Properties

Names and Identifiers

    • 5-Methylhexa-1,4-dien-3-one
    • 1,4-Hexadien-3-one, 5-Methyl
    • MDL: MFCD17015392
    • Inchi: 1S/C7H10O/c1-4-7(8)5-6(2)3/h4-5H,1H2,2-3H3
    • InChI Key: DNSNCSDSZVRBSO-UHFFFAOYSA-N
    • SMILES: O=C(C=C)/C=C(\C)/C

Computed Properties

  • Exact Mass: 110.0732
  • Monoisotopic Mass: 110.073164938g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 8
  • Rotatable Bond Count: 2
  • Complexity: 127
  • 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: 2
  • Topological Polar Surface Area: 17.1?2

Experimental Properties

  • PSA: 17.07

5-Methylhexa-1,4-dien-3-one Pricemore >>

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Additional information on 5-Methylhexa-1,4-dien-3-one

5-Methylhexa-1,4-dien-3-one (CAS No. 13058-38-3): A Versatile Compound in Modern Chemistry

5-Methylhexa-1,4-dien-3-one (CAS No. 13058-38-3) is an organic compound belonging to the class of unsaturated ketones. This compound, also known as 5-methyl-1,4-hexadien-3-one, has garnered significant attention in recent years due to its unique chemical properties and wide-ranging applications. With the increasing demand for sustainable and eco-friendly chemicals, 5-Methylhexa-1,4-dien-3-one has emerged as a promising candidate in various industries, including pharmaceuticals, fragrances, and specialty chemicals.

The molecular structure of 5-Methylhexa-1,4-dien-3-one features a conjugated diene system, which contributes to its reactivity and versatility in chemical synthesis. Researchers have explored its potential as a building block for more complex molecules, particularly in the development of bioactive compounds and natural product synthesis. The compound's ability to participate in Diels-Alder reactions and other cycloadditions makes it valuable for creating cyclic structures with high precision.

In the fragrance industry, 5-Methylhexa-1,4-dien-3-one is valued for its distinctive olfactory properties. Its woody and slightly fruity aroma profile has led to its use in premium perfumes and scented products. As consumer preferences shift toward natural-inspired fragrances, this compound has gained traction as a sustainable alternative to traditional synthetic ingredients. Its compatibility with other fragrance components further enhances its appeal to formulators.

Recent advancements in green chemistry have highlighted the potential of 5-Methylhexa-1,4-dien-3-one as a platform for environmentally friendly processes. Scientists are investigating its role in catalyzed reactions that minimize waste and energy consumption. This aligns with the growing emphasis on circular economy principles in the chemical sector, where efficient resource utilization is paramount.

The pharmaceutical industry has shown interest in 5-Methylhexa-1,4-dien-3-one due to its structural features that resemble bioactive natural products. Researchers are exploring its derivatives for potential therapeutic applications, particularly in areas such as anti-inflammatory agents and antimicrobial compounds. The compound's modular structure allows for systematic modifications to optimize biological activity while maintaining favorable pharmacokinetic properties.

From a commercial perspective, the global market for specialty ketones like 5-Methylhexa-1,4-dien-3-one is experiencing steady growth. Manufacturers are responding to increased demand by developing efficient production methods that ensure consistent quality and purity. Analytical techniques such as GC-MS and NMR spectroscopy play crucial roles in characterizing and verifying the compound's specifications for various applications.

In academic research, 5-Methylhexa-1,4-dien-3-one serves as an important model compound for studying conjugated systems and their reactivity patterns. Its well-defined structure makes it ideal for mechanistic studies and computational chemistry investigations. Recent publications have focused on its behavior under different reaction conditions, providing valuable insights for synthetic methodology development.

The stability and handling characteristics of 5-Methylhexa-1,4-dien-3-one make it suitable for various industrial processes. Proper storage conditions, typically under inert atmosphere and controlled temperatures, help maintain its quality over extended periods. These practical considerations are important for end-users who incorporate the compound into their production workflows.

Looking ahead, the future of 5-Methylhexa-1,4-dien-3-one appears promising as new applications continue to emerge. The compound's versatility positions it well to address evolving needs in multiple sectors, from advanced materials to flavor and fragrance innovations. Ongoing research will likely uncover additional uses for this interesting molecule, further expanding its commercial and scientific significance.

For researchers and industry professionals seeking detailed technical information about 5-Methylhexa-1,4-dien-3-one, comprehensive data sheets are available from reputable chemical suppliers. These resources typically include specifications regarding purity, physical properties, and recommended handling procedures. As with all chemical substances, proper safety protocols should be followed when working with this compound in laboratory or industrial settings.

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