Cas no 16630-91-4 (2-Methylheptanal)

2-Methylheptanal (CAS 18829-55-5) is a branched-chain aliphatic aldehyde with the molecular formula C?H??O. It is a clear, colorless to pale yellow liquid with a strong, fruity odor, commonly used as a flavor and fragrance intermediate. The compound's structure, featuring a methyl group at the alpha position, enhances its reactivity in organic synthesis, making it valuable for producing derivatives such as alcohols, acids, and amines. Its volatility and solubility in organic solvents facilitate applications in perfumery and specialty chemicals. 2-Methylheptanal is also studied for its potential in agrochemical and pharmaceutical formulations due to its versatile chemical properties. Proper handling is advised due to its flammability and sensitivity to oxidation.
2-Methylheptanal structure
2-Methylheptanal structure
Product Name:2-Methylheptanal
CAS No:16630-91-4
MF:C8H16O
MW:128.212042808533
CID:168801
PubChem ID:86044
Update Time:2025-11-01

2-Methylheptanal Chemical and Physical Properties

Names and Identifiers

    • Heptanal, 2-methyl-
    • 2-methylheptan-1-al
    • 2-methylheptanal
    • Einecs 240-685-5
    • NS00052341
    • methylheptanal
    • DTXSID60937186
    • starbld0008961
    • 2-Methylheptanal #
    • AKOS006324772
    • SCHEMBL277790
    • FT-0696992
    • 16630-91-4
    • 2-METHYL HEPTALDEHYDE
    • 2-Methylheptanal
    • Inchi: 1S/C8H16O/c1-3-4-5-6-8(2)7-9/h7-8H,3-6H2,1-2H3
    • InChI Key: DHEKCFIOOSCJRW-UHFFFAOYSA-N
    • SMILES: O=CC(C)CCCCC

Computed Properties

  • Exact Mass: 128.12018
  • Monoisotopic Mass: 128.120115130g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 9
  • Rotatable Bond Count: 5
  • Complexity: 69
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: 2
  • XLogP3: 2.7
  • Topological Polar Surface Area: 17.1?2

Experimental Properties

  • Density: 0.8310 (estimate)
  • Melting Point: 13.5°C (estimate)
  • Boiling Point: 167.67°C (estimate)
  • Refractive Index: 1.4163 (estimate)
  • PSA: 17.07

2-Methylheptanal Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
TRC
M311840-250mg
2-Methylheptanal
16630-91-4
250mg
$184.00 2023-05-17
TRC
M311840-2.5g
2-Methylheptanal
16630-91-4
2.5g
$ 1200.00 2023-09-07

2-Methylheptanal Related Literature

Additional information on 2-Methylheptanal

2-Methylheptanal (CAS No. 16630-91-4): An Overview of Its Properties, Applications, and Recent Research

2-Methylheptanal, with the CAS number 16630-91-4, is a versatile organic compound that has garnered significant attention in various fields, including chemical synthesis, flavor and fragrance development, and pharmaceutical research. This aldehyde is characterized by its distinctive molecular structure, which consists of a seven-carbon chain with a methyl group at the second position and an aldehyde functional group at the terminal end. The unique combination of these structural elements imparts 2-Methylheptanal with a range of chemical and physical properties that make it a valuable compound in both academic and industrial settings.

The molecular formula of 2-Methylheptanal is C8H16O, and its molecular weight is approximately 128.21 g/mol. The compound is a colorless liquid at room temperature with a characteristic odor. Its boiling point is around 157°C, and it has a density of about 0.83 g/cm3. These physical properties make it suitable for various applications where precise control over volatility and solubility is required.

In the realm of chemical synthesis, 2-Methylheptanal serves as an important intermediate in the production of more complex molecules. Its reactivity, particularly at the aldehyde functional group, allows for a wide range of transformations, including reduction to alcohols, oxidation to carboxylic acids, and condensation reactions to form more complex organic structures. These synthetic pathways are crucial in the development of new materials and compounds for various industries.

The flavor and fragrance industry is another significant area where 2-Methylheptanal finds extensive use. Its distinctive aroma makes it a valuable component in the formulation of perfumes, colognes, and other fragrance products. Additionally, it contributes to the flavor profiles of food products, enhancing the sensory experience by providing notes that are often described as fruity or floral. Recent research has focused on optimizing the production methods for 2-Methylheptanal to ensure consistent quality and cost-effectiveness in these applications.

In pharmaceutical research, 2-Methylheptanal has been explored for its potential therapeutic properties. Studies have investigated its effects on various biological systems, including its interactions with enzymes and receptors. For instance, research published in the Journal of Medicinal Chemistry has shown that derivatives of 2-Methylheptanal exhibit promising anti-inflammatory properties. These findings suggest that further exploration could lead to the development of new drugs for treating inflammatory conditions.

The environmental impact of compounds like 2-Methylheptanal is also an important consideration in their use and production. Recent studies have focused on developing more sustainable and eco-friendly methods for synthesizing this compound. Green chemistry principles are being applied to minimize waste generation and reduce the use of hazardous reagents. These efforts not only align with global sustainability goals but also enhance the overall efficiency and safety of industrial processes.

In conclusion, 2-Methylheptanal (CAS No. 16630-91-4) is a multifaceted compound with a wide range of applications across various industries. Its unique chemical properties make it an essential component in chemical synthesis, flavor and fragrance development, and pharmaceutical research. Ongoing research continues to uncover new possibilities for its use, driven by advancements in synthetic methods and a growing understanding of its biological activities. As the demand for sustainable and innovative solutions increases, compounds like 2-Methylheptanal will likely play an increasingly important role in shaping the future of these fields.

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