Cas no 534-59-8 (Butylmalonic acid)

Butylmalonic acid (C7H12O4) is a dicarboxylic acid derivative characterized by its butyl-substituted malonic acid structure. This compound serves as a versatile intermediate in organic synthesis, particularly in the preparation of pharmaceuticals, agrochemicals, and specialty chemicals. Its bifunctional reactivity, owing to the two carboxylic acid groups, enables efficient participation in condensation, esterification, and decarboxylation reactions. The butyl chain enhances lipophilicity, making it useful in modifying solubility and reactivity profiles of target molecules. Butylmalonic acid is valued for its stability, high purity, and consistent performance in synthetic applications. Proper handling requires standard precautions for carboxylic acids, including storage in a cool, dry environment.
Butylmalonic acid structure
Butylmalonic acid structure
Product Name:Butylmalonic acid
CAS No:534-59-8
MF:C7H12O4
MW:160.167782783508
MDL:MFCD00002673
CID:38109
PubChem ID:253660726
Update Time:2025-05-20

Butylmalonic acid Chemical and Physical Properties

Names and Identifiers

    • 2-Butylmalonic acid
    • n-Butylmalonic acid
    • butyl malonic acid
    • 2-Butylmalonate
    • 2-n-butyl malonic acid
    • 2-n-butylmalonate
    • Butyl manonic acid
    • Butylmalonate
    • Butylmalonic
    • Butyl-malonsaeure
    • butyl-propanedioic acid
    • Malonic acid,butyl
    • RARECHEM DK HD C014
    • Malonicacid, butyl- (6CI,7CI,8CI)
    • Propanedioic acid, butyl- (9CI)
    • 1,1-Pentanedicarboxylic acid
    • NSC 791
    • a-Carboxycaproic acid
    • 2-n-Butylmalonic acid
    • Butylmalonic acid
    • 2-butylpropanedioic acid
    • Propanedioic acid, butyl-
    • Malonic acid, butyl-
    • .alpha.-Carboxycaproic acid
    • 4X9O8XSJ0E
    • MCRZWYDXIGCFKO-UHFFFAOYSA-N
    • alpha-Carboxycaproic acid
    • Butyl malonate
    • n-Butyl malonate
    • 2-butyl-malonic acid
    • Pentanedicarboxylic acid
    • Butylmalonic acid, 99%
    • Maybridge1_006453
    • SCHEMBL39429
    • propanedioic acid, butyl- (en)
    • B4414
    • Q27260635
    • Propanedioic acid, monobutyl ester
    • N-BUTYLMALONIC ACID [MI]
    • CS-0315860
    • J-802169
    • 2-Butylmalonicacid
    • FT-0632331
    • D86332
    • HMS559N07
    • NSC791
    • NSC-791
    • NS00042572
    • EINECS 208-602-7
    • DTXSID10870594
    • UNII-4X9O8XSJ0E
    • SY051521
    • MFCD00002673
    • 534-59-8
    • 681812-90-8
    • AS-12446
    • 5917-45-3
    • AKOS004908981
    • DB-052338
    • butylpropanedioic acid
    • STL581861
    • Malonic acid, butyl-(8CI)
    • 208-602-7
    • Propanedioic acid, butyl-(9CI)
    • MDL: MFCD00002673
    • Inchi: 1S/C7H12O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
    • InChI Key: MCRZWYDXIGCFKO-UHFFFAOYSA-N
    • SMILES: OC(C(C(=O)O)CCCC)=O

Computed Properties

  • Exact Mass: 160.07400
  • Monoisotopic Mass: 160.073559
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 5
  • Complexity: 139
  • 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
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 1.3
  • Topological Polar Surface Area: 74.6

Experimental Properties

  • Color/Form: White crystalline powder
  • Density: 1.3681 (rough estimate)
  • Melting Point: 101.0 to 105.0 deg-C
  • Boiling Point: 328.8°C (rough estimate)
  • Flash Point: 169.4 °C
  • Refractive Index: 1.4344 (estimate)
  • PSA: 74.60000
  • LogP: 0.96200
  • Merck: 1576
  • pka: pK (5°): 2.96
  • Solubility: Not determined

Butylmalonic acid Security Information

Butylmalonic acid Customs Data

  • HS CODE:2917190090
  • Customs Data:

    China Customs Code:

    2917190090

    Overview:

    2917190090 Other acyclic polycarboxylic acids. 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, Terephthalic acid please specify4-CBAvalue, Terephthalic acid please specifyP-TLacid value, Terephthalic acid please indicate color, Terephthalic acid please indicate moisture

    Summary:

    2917190090 acyclic polycarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

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Butylmalonic acid Suppliers

Amadis Chemical Company Limited
Gold Member
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(CAS:534-59-8)Butylmalonic acid
Order Number:A829610
Stock Status:in Stock
Quantity:100g
Purity:99%
Pricing Information Last Updated:Monday, 2 September 2024 15:12
Price ($):504.0

Butylmalonic acid Related Literature

Additional information on Butylmalonic acid

Butylmalonic acid (CAS No. 534-59-8): A Key Intermediate in Modern Chemical Synthesis and Pharmaceutical Applications

Butylmalonic acid, identified by the chemical compound code CAS No. 534-59-8, is a significant intermediate in the realm of organic synthesis and pharmaceutical development. This compound, with the molecular formula C?H??O?, features a malonic acid derivative structure that lends itself to a variety of synthetic pathways. Its utility spans across multiple industries, particularly in the production of fine chemicals and active pharmaceutical ingredients (APIs). The versatility of Butylmalonic acid stems from its reactive sites, which allow for facile modifications and functionalizations, making it a cornerstone in the synthesis of more complex molecules.

The chemical properties of CAS No. 534-59-8 make it particularly valuable in the pharmaceutical sector. Butylmalonic acid serves as a precursor in the synthesis of various heterocyclic compounds, which are integral to many modern drugs. Its structural framework can be readily modified to introduce different substituents, enabling the creation of diverse pharmacophores. Recent advancements in synthetic methodologies have highlighted its role in constructing complex molecular architectures, thereby facilitating the development of novel therapeutic agents.

In recent years, there has been a surge in research focused on optimizing synthetic routes that utilize Butylmalonic acid. One notable area of investigation involves its application in asymmetric synthesis, where chiral auxiliaries or catalysts are employed to induce enantioselectivity. This approach has led to the efficient production of enantiomerically pure compounds, which are crucial for many pharmaceutical applications due to their distinct biological activities. The ability to tailor the stereochemistry of molecules derived from CAS No. 534-59-8 underscores its importance in modern drug discovery.

The pharmaceutical industry has also leveraged Butylmalonic acid for the synthesis of anti-inflammatory and analgesic agents. For instance, derivatives of malonic acids have been explored as potential inhibitors of cyclooxygenase enzymes (COX), which play a pivotal role in inflammation pathways. By modifying the side chains and functional groups of butylmalonic acid, researchers have been able to develop compounds with enhanced potency and selectivity. Such innovations highlight the compound's significance in addressing chronic inflammatory conditions.

Beyond pharmaceuticals, CAS No. 534-59-8 finds applications in agrochemicals and specialty chemicals. Its derivatives are used as intermediates in the synthesis of herbicides and pesticides, where their structural properties contribute to improved efficacy and environmental safety. Additionally, butylmalonic acid-based compounds have been investigated for their potential use as corrosion inhibitors and polymer additives, showcasing its broad utility across different sectors.

The environmental impact of chemical synthesis has prompted research into greener methodologies that utilize Butylmalonic acid. Catalytic processes that minimize waste and energy consumption have gained traction, aligning with global sustainability goals. For example, biocatalytic approaches employing enzymes to modify butylmalonic acid derivatives offer a more sustainable alternative to traditional chemical reactions. These innovations not only enhance efficiency but also reduce the ecological footprint of industrial processes.

The future prospects for Butylmalonic acid are promising, with ongoing research exploring new applications and synthetic strategies. Advances in computational chemistry and artificial intelligence are expected to further accelerate the discovery of novel derivatives with tailored properties. As the demand for high-value chemical intermediates grows, CAS No. 534-59-8 will continue to play a pivotal role in shaping the landscape of organic synthesis and pharmaceutical development.

Recommended suppliers
Amadis Chemical Company Limited
(CAS:534-59-8)Butylmalonic acid
A829610
Purity:99%
Quantity:100g
Price ($):504.0
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