Cas no 41654-04-0 (5-Methyl-4-oxohexanoic acid)

5-Methyl-4-oxohexanoic acid is a versatile keto acid with applications in organic synthesis and pharmaceutical intermediates. Its structure, featuring a ketone group at the 4-position and a carboxyl group, enables reactivity in condensation, reduction, and nucleophilic addition reactions. The methyl substitution at the 5-position influences steric and electronic properties, enhancing selectivity in synthetic pathways. This compound is particularly useful in the preparation of fine chemicals and bioactive molecules due to its balanced reactivity and stability under standard conditions. It is typically supplied as a high-purity solid, ensuring consistent performance in research and industrial processes. Proper handling and storage are recommended to maintain its integrity.
5-Methyl-4-oxohexanoic acid structure
5-Methyl-4-oxohexanoic acid structure
Product Name:5-Methyl-4-oxohexanoic acid
CAS No:41654-04-0
MF:C7H12O3
MW:144.168382644653
MDL:MFCD00154360
CID:331238
PubChem ID:38934
Update Time:2025-05-24

5-Methyl-4-oxohexanoic acid Chemical and Physical Properties

Names and Identifiers

    • Hexanoic acid,5-methyl-4-oxo-
    • 5-Methyl-4-oxohexanoic acid
    • 5-methyl-4-oxo-hexanoic acid
    • 4-oxo-5-methylhexanoic acid
    • 5-methyl-4-ketohexanoic acid
    • 5-Methyl-4-oxo-hexansaeure
    • HEX006
    • Hexanoic acid,5-methyl-4-oxo
    • 5-Methyl-4-oxo-hexanoic acid 5-Methyl-4-oxo-hexanoic acid
    • GQWLYLDUDAANSJ-UHFFFAOYSA-N
    • UNII-GU2B5382AF
    • Hexanoic acid, 5-methyl-4-oxo-
    • NSC-331769
    • CS-0367097
    • MFCD00154360
    • 41654-04-0
    • AKOS008901085
    • Q27279282
    • DTXSID60194474
    • 5-methyl-4-oxo-hexanoicacid
    • 5-Methyl-4-oxo-hexanoic acid 5-Methyl-4-oxo-hexanoic acid
    • GU2B5382AF
    • NSC 331769
    • NSC331769
    • FT-0733230
    • SCHEMBL463465
    • 5-methyl-4-oxohexanoate
    • DB-032177
    • DTXCID70116965
    • MDL: MFCD00154360
    • Inchi: 1S/C7H12O3/c1-5(2)6(8)3-4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10)
    • InChI Key: GQWLYLDUDAANSJ-UHFFFAOYSA-N
    • SMILES: O=C(CCC(=O)O)C(C)C

Computed Properties

  • Exact Mass: 144.07900
  • Monoisotopic Mass: 144.078644241g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 4
  • Complexity: 138
  • 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: 0.6
  • Topological Polar Surface Area: 54.4?2

Experimental Properties

  • PSA: 54.37000
  • LogP: 1.07630

5-Methyl-4-oxohexanoic acid Customs Data

  • HS CODE:2918300090
  • Customs Data:

    China Customs Code:

    2918300090

    Overview:

    2918300090 Other aldehydes or ketones without other oxy carboxylic acids(Including anhydrides\Acyl halide\Peroxides, peroxyacids and derivatives of this tax number). VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2918300090 other carboxylic acids with aldehyde or ketone function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives.Supervision conditions:None.VAT:17.0%.Tax rebate rate:9.0%.MFN tariff:6.5%.General tariff:30.0%

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5-Methyl-4-oxohexanoic acid Suppliers

Amadis Chemical Company Limited
Gold Member
Audited Supplier Audited Supplier
(CAS:41654-04-0)5-Methyl-4-oxohexanoic acid
Order Number:A1158684
Stock Status:in Stock
Quantity:1g
Purity:99%
Pricing Information Last Updated:Thursday, 29 August 2024 23:48
Price ($):297.0

5-Methyl-4-oxohexanoic acid Related Literature

  • E. V. Ellington,C. H. Hassall,J. R. Plimmer,C. E. Seaforth J. Chem. Soc. 1959 80
  • 2. Pseudo-macrocyclic chelation control in remote asymmetric induction. Highly efficient 1,7-asymmetric inductive hydride reduction and Grignard reaction of γ-keto esters of 1,1′-binaphthalen-2-ols bearing an appropriate oligoether group as the 2′-substituent
    Yasufumi Tamai,Tetsutaro Hattori,Masamitsu Date,Shinji Koike,Yoshinori Kamikubo,Masahiro Akiyama,Kazuhiro Seino,Hideki Takayama,Tomohito Oyama,Sotaro Miyano J. Chem. Soc. Perkin Trans. 1 1999 1685
  • 3. 569. Amino-acids and peptides. Part IV. Alkaline hydrolysis of α-acetylalanine (2-amino-4-oxopentanoic acid), N-glycyl-α-acetylalanine, and related compounds
    C. H. Hassall,D. I. John,T. G. Martin,J. A. Schofield J. Chem. Soc. 1963 3100

Additional information on 5-Methyl-4-oxohexanoic acid

Introduction to 5-Methyl-4-oxohexanoic acid (CAS No. 41654-04-0)

5-Methyl-4-oxohexanoic acid, identified by the Chemical Abstracts Service Number (CAS No.) 41654-04-0, is a significant organic compound with a well-documented structure and diverse applications in the field of chemistry and biochemistry. This compound, featuring a six-carbon chain with a methyl group at the fifth position and a ketone group at the fourth position, exhibits unique chemical properties that make it valuable in synthetic chemistry, metabolic studies, and pharmaceutical research.

The molecular formula of 5-Methyl-4-oxohexanoic acid is C7H12O3, reflecting its composition of seven carbon atoms, twelve hydrogen atoms, and three oxygen atoms. The presence of both a methyl group and a ketone functionality imparts distinct reactivity, making it a versatile intermediate in organic synthesis. Its structural features allow for various chemical modifications, enabling the development of more complex molecules for industrial and research purposes.

In recent years, 5-Methyl-4-oxohexanoic acid has garnered attention in academic and industrial research due to its potential applications in drug discovery and metabolic pathways. The compound’s ability to serve as a building block for more complex structures has been explored in the synthesis of bioactive molecules. Researchers have investigated its role in developing novel therapeutic agents, particularly those targeting metabolic disorders and inflammatory conditions.

One of the most compelling aspects of 5-Methyl-4-oxohexanoic acid is its relevance in understanding biological processes. Studies have shown that structurally similar compounds can influence enzyme activity and metabolic pathways, making 5-Methyl-4-oxohexanoic acid a candidate for further investigation in pharmacology. The compound’s interaction with biological systems has been examined in vitro, revealing potential roles in modulating cellular functions. These findings suggest that derivatives of 5-Methyl-4-oxohexanoic acid could be developed into lead compounds for new medications.

The synthesis of 5-Methyl-4-oxohexanoic acid has been optimized through various chemical routes, including condensation reactions and oxidation processes. Advanced synthetic methodologies have enabled high-yield production, making it more accessible for research applications. The compound’s stability under different conditions has also been studied, ensuring its suitability for long-term storage and multiple-use scenarios in laboratory settings.

Recent advancements in analytical chemistry have enhanced the characterization of 5-Methyl-4-oxohexanoic acid, allowing for precise identification and quantification using techniques such as nuclear magnetic resonance (NMR) spectroscopy, mass spectrometry (MS), and high-performance liquid chromatography (HPLC). These analytical methods provide critical data for quality control and ensure the purity of the compound used in research and industrial processes.

The pharmaceutical industry has shown interest in exploring 5-Methyl-4-oxohexanoic acid as a precursor for drug development. Its structural motifs are reminiscent of known bioactive compounds, suggesting potential therapeutic benefits. Researchers are investigating its role in modulating enzymatic pathways involved in inflammation and pain perception. Preliminary studies indicate that derivatives of this compound may exhibit anti-inflammatory properties, making them promising candidates for further clinical investigation.

Beyond pharmaceutical applications, 5-Methyl-4-oxohexanoic acid finds utility in material science and industrial chemistry. Its reactivity allows for the creation of polymers and specialty chemicals with tailored properties. The compound’s ability to undergo cross-linking reactions makes it valuable in developing novel materials with enhanced durability and functionality. These applications highlight the broad versatility of 5-Methyl-4-oxohexanoic acid across multiple scientific disciplines.

The environmental impact of using 5-Methyl-4-oxohexanoic acid has also been considered in recent studies. Research focuses on optimizing synthetic routes to minimize waste generation and reduce environmental footprint. Green chemistry principles have been applied to develop more sustainable methods for producing this compound, ensuring compliance with regulatory standards while maintaining high efficiency.

In conclusion, 5-Methyl-4-oxohexanoic acid (CAS No. 41654-04-0) is a multifaceted compound with significant potential across various scientific fields. Its unique structural features make it valuable in synthetic chemistry, metabolic research, and pharmaceutical development. Ongoing studies continue to uncover new applications and refine synthetic methodologies, reinforcing its importance as a key intermediate in modern chemistry. As research progresses, the full scope of 5-Methyl-4-oxohexanoic acid’s applications is expected to expand, further solidifying its role as a cornerstone molecule in scientific innovation.

Recommended suppliers
Amadis Chemical Company Limited
(CAS:41654-04-0)5-Methyl-4-oxohexanoic acid
A1158684
Purity:99%
Quantity:1g
Price ($):297.0
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