Cas no 176237-95-9 (heptane-2,3,6-trione)

heptane-2,3,6-trione structure
heptane-2,3,6-trione structure
Product Name:heptane-2,3,6-trione
CAS No:176237-95-9
MF:C7H10O3
MW:142.152502536774
MDL:MFCD18811840
CID:112286
PubChem ID:15274606
Update Time:2025-07-01

heptane-2,3,6-trione Chemical and Physical Properties

Names and Identifiers

    • 2,3,6-Heptanetrione
    • heptane-2,3,6-trione
    • 2,3,6-Heptanetrione (9CI)
    • 176237-95-9
    • SCHEMBL10308560
    • DTXSID60570870
    • MDL: MFCD18811840
    • Inchi: 1S/C7H10O3/c1-5(8)3-4-7(10)6(2)9/h3-4H2,1-2H3
    • InChI Key: XDJAUXXWCBLXGT-UHFFFAOYSA-N
    • SMILES: O=C(C(C)=O)CCC(C)=O

Computed Properties

  • Exact Mass: 142.063
  • Monoisotopic Mass: 142.062994177g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 4
  • Complexity: 170
  • 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: -0.8
  • Topological Polar Surface Area: 51.2?2

Experimental Properties

  • PSA: 51.21

heptane-2,3,6-trione Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Enamine
EN300-317728-1.0g
heptane-2,3,6-trione
176237-95-9
1.0g
$0.0 2023-02-24
Enamine
EN300-317728-1g
heptane-2,3,6-trione
176237-95-9
1g
$0.0 2023-09-05

Additional information on heptane-2,3,6-trione

Introduction to Heptane-2,3,6-Trione (CAS No. 176237-95-9)

Heptane-2,3,6-trione, also known by its CAS registry number CAS No. 176237-95-9, is a compound of significant interest in the field of organic chemistry. This tricyclic ketone has been extensively studied for its unique structural properties and potential applications in various chemical industries. The compound is characterized by its three ketone groups located at positions 2, 3, and 6 on the heptane backbone, which contributes to its distinctive reactivity and functionality.

The synthesis of heptane-2,3,6-trione has been explored through various methodologies. Recent studies have focused on optimizing the synthesis pathways to enhance yield and reduce environmental impact. One notable approach involves the use of multi-component reactions under mild conditions, which not only simplifies the synthesis process but also aligns with the growing demand for sustainable chemical practices.

In terms of applications, heptane-2,3,6-trione has shown promise in the development of advanced materials. Researchers have demonstrated its ability to act as a precursor for the synthesis of polycyclic aromatic hydrocarbons (PAHs), which are critical components in organic electronics and optoelectronic devices. The compound's ability to undergo Diels-Alder reactions has further expanded its utility in constructing complex molecular architectures.

Recent advancements in computational chemistry have provided deeper insights into the electronic structure and reactivity of CAS No. 176237-95-9. Quantum mechanical calculations have revealed that the compound exhibits a high degree of conjugation due to its tricyclic framework, which significantly influences its optical and electronic properties. These findings have paved the way for its application in next-generation photovoltaic materials.

The toxicity profile of heptane-2,3,6-trione has also been a subject of recent research. Studies conducted under controlled laboratory conditions suggest that the compound exhibits low acute toxicity when exposed to common test organisms. However, further long-term studies are required to fully understand its environmental impact and potential bioaccumulation risks.

In conclusion, CAS No. 176237-95-9, or heptane-2,3,6-trione, represents a versatile compound with a wide range of applications across various chemical domains. Its unique structural features and reactivity make it an invaluable tool for researchers and industry professionals alike. As ongoing research continues to uncover new possibilities for this compound, it is poised to play an even more significant role in the development of innovative chemical products and technologies.

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