Cas no 5398-08-3 (Diethyl Isoamylmalonate)

Diethyl Isoamylmalonate (CAS 5794-88-7) is a diester derivative of malonic acid, widely utilized as a versatile intermediate in organic synthesis. Its structure features two ethyl ester groups and an isoamyl substituent, enhancing its solubility in organic solvents and reactivity in condensation reactions. This compound is particularly valued in pharmaceutical and fine chemical industries for its role in synthesizing active pharmaceutical ingredients (APIs) and complex molecules via malonic ester synthesis. Its stability under mild conditions and compatibility with nucleophilic and electrophilic reagents make it a reliable building block for constructing carbonyl and heterocyclic compounds. Diethyl Isoamylmalonate is also employed in agrochemical research and specialty polymer production.
Diethyl Isoamylmalonate structure
Diethyl Isoamylmalonate structure
Product Name:Diethyl Isoamylmalonate
CAS No:5398-08-3
MF:C12H22O4
MW:230.300684452057
MDL:MFCD00026872
CID:45805
PubChem ID:79384
Update Time:2025-10-30

Diethyl Isoamylmalonate Chemical and Physical Properties

Names and Identifiers

    • Diethyl 2-isopentylmalonate
    • diethyl isopentylmalonate
    • DIETHYL ISO-AMYLMALONATE
    • DIETHYL ISOAMYLMALONATE
    • ethyl 2-isopentylmalonate
    • Isopentylmalonsaeurediethylester
    • methyl-3 butylmalonate de diethyle
    • ZLC0230
    • Malonicacid, isopentyl-, diethyl ester (6CI,7CI,8CI)
    • Propanedioic acid,(3-methylbutyl)-, diethyl ester (9CI)
    • (3-Methylbutyl)propanedioic acid diethylester
    • Diethyl 3-methylbutylmalonate
    • NSC 4569
    • Diethylisoamylmalonate
    • Diethyl(1-methylbutyl)propanedioate
    • Diethyl #niso-pentylmalonate
    • Diethylisopentylmalonate,98%
    • isopentylmalonic acid diethyl ester
    • (3-Methylbutyl)propa
    • (3-Methylbutyl)propanedioic acid diethyl ester
    • UT8QT93GZ5
    • MPJCIHOJXMCSIM-UHFFFAOYSA-N
    • SCHEMBL335395
    • Propanedioic acid, (3-methylbutyl)-, diethyl ester
    • NS00032903
    • NSC-4569
    • A829876
    • Propanedioic acid, 2-(3-methylbutyl)-, 1,3-diethyl ester
    • F83780
    • MFCD00026872
    • DTXSID20202281
    • METHYLDODECYLBENZENESULFONATE
    • NSC4569
    • Malonic acid, isopentyl-, diethyl ester
    • 1,3-diethyl 2-(3-methylbutyl)propanedioate
    • 5398-08-3
    • Diethyl2-isopentylmalonate
    • FT-0635666
    • AKOS015904458
    • AS-14712
    • diethyl 2-(3-methylbutyl)propanedioate
    • EINECS 226-424-8
    • 2-(3-methylbutyl)propanedioic acid diethyl ester
    • DB-023041
    • Diethyl Isoamylmalonate
    • MDL: MFCD00026872
    • Inchi: 1S/C12H22O4/c1-5-15-11(13)10(8-7-9(3)4)12(14)16-6-2/h9-10H,5-8H2,1-4H3
    • InChI Key: MPJCIHOJXMCSIM-UHFFFAOYSA-N
    • SMILES: O(CC)C(C(C(=O)OCC)CCC(C)C)=O

Computed Properties

  • Exact Mass: 230.15200
  • Monoisotopic Mass: 230.152
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 9
  • Complexity: 205
  • 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
  • XLogP3: 3.6
  • Topological Polar Surface Area: 52.6

Experimental Properties

  • Color/Form: Not available
  • Density: 0,958 g/cm3
  • Melting Point: 6
  • Boiling Point: 248-251°C
  • Flash Point: 109.8°C
  • Refractive Index: 1.4255 (estimate)
  • PSA: 52.60000
  • LogP: 2.16500
  • Solubility: Not available

Diethyl Isoamylmalonate Security Information

Diethyl Isoamylmalonate 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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Diethyl Isoamylmalonate Suppliers

Suzhou Senfeida Chemical Co., Ltd
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(CAS:5398-08-3)Diethyl isoamylmalonate
Order Number:sfd2562
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Quantity:200kg
Purity:99.9%
Pricing Information Last Updated:Friday, 19 July 2024 14:33
Price ($):discuss personally
Amadis Chemical Company Limited
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(CAS:5398-08-3)Diethyl Isoamylmalonate
Order Number:A829876
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Quantity:100g
Purity:99%
Pricing Information Last Updated:Monday, 2 September 2024 15:14
Price ($):475.0

Diethyl Isoamylmalonate Related Literature

Additional information on Diethyl Isoamylmalonate

Diethyl Isoamylmalonate (CAS No. 5398-08-3): An Overview of Its Properties, Applications, and Recent Research

Diethyl Isoamylmalonate (CAS No. 5398-08-3) is a versatile organic compound that has gained significant attention in various scientific and industrial applications. This compound, also known as diethyl 3-methylbutylmalonate, is a diester derivative of malonic acid, characterized by its unique chemical structure and properties. In this comprehensive overview, we will delve into the chemical properties, synthesis methods, applications, and recent research developments surrounding Diethyl Isoamylmalonate.

Chemical Properties

Diethyl Isoamylmalonate is a clear, colorless liquid with a mild, characteristic odor. It has a molecular formula of C11H20O4 and a molecular weight of 216.27 g/mol. The compound is soluble in most organic solvents but has limited solubility in water. Its chemical structure consists of an esterified malonic acid backbone with two ethyl groups and one isoamyl group attached to the central carbon atom. This unique structure imparts several desirable properties to Diethyl Isoamylmalonate, making it suitable for a wide range of applications.

Synthesis Methods

The synthesis of Diethyl Isoamylmalonate can be achieved through various methods, each with its own advantages and limitations. One common approach involves the esterification of malonic acid with ethanol and isoamyl alcohol in the presence of a catalyst, such as sulfuric acid or p-toluenesulfonic acid. The reaction typically proceeds via a two-step process: first, the formation of the monoester intermediate, followed by the esterification of the remaining carboxylic acid group. Another method involves the direct esterification of diethyl malonate with isoamyl alcohol using an acidic catalyst.

Applications in Industry and Research

Diethyl Isoamylmalonate finds extensive use in various industries due to its unique properties. In the pharmaceutical industry, it serves as an important intermediate in the synthesis of drugs and other bioactive compounds. Its ability to undergo selective functional group transformations makes it a valuable building block in organic synthesis. Additionally, Diethyl Isoamylmalonate is used as a plasticizer in polymer science, enhancing the flexibility and processability of polymers.

In the fragrance and flavor industry, Diethyl Isoamylmalonate is utilized as a flavoring agent due to its mild, fruity aroma. It is also employed in the production of perfumes and cosmetics for its pleasant scent and solubility properties. The compound's low toxicity and high stability make it suitable for use in consumer products.

Recent Research Developments

The scientific community has shown increasing interest in exploring new applications and properties of Diethyl Isoamylmalonate. Recent studies have focused on its potential as a chiral building block in asymmetric synthesis. Researchers have developed novel catalytic systems that enable highly enantioselective transformations of Diethyl Isoamylmalonate, opening up new avenues for the synthesis of chiral pharmaceuticals and fine chemicals.

In addition to its use as an intermediate in organic synthesis, there has been growing interest in the application of Diethyl Isoamylmalonate(CAS No. 5398-08-3)) as a green solvent in sustainable chemistry processes. Its low toxicity and biodegradability make it an attractive alternative to traditional organic solvents, which often pose environmental concerns.) as a green solvent in sustainable chemistry processes. Its low toxicity and biodegradability make it an attractive alternative to traditional organic solvents, which often pose environmental concerns.

A study published in the Journal of Green Chemistry highlighted the use of Diethyl Isoamylmalonate as a solvent for homogeneous catalytic reactions. The researchers demonstrated that this compound can effectively replace hazardous solvents such as dichloromethane and toluene without compromising reaction efficiency or selectivity. This finding has significant implications for reducing the environmental impact of chemical processes while maintaining industrial productivity.

In another notable study, scientists investigated the potential of Diethyl Isoamylmalonate as a precursor for novel materials with unique properties. By functionalizing the compound through various chemical modifications, researchers were able to synthesize new polymers with enhanced mechanical strength and thermal stability. These materials show promise for applications in advanced composites and electronic devices.

Safety Considerations

Safety is a critical aspect when handling any chemical compound, including Diethyl Isoamylmalonate strong>. While this compound is generally considered safe for industrial use due to its low toxicity and mild irritancy profile, proper handling procedures should always be followed to ensure worker safety. Personal protective equipment (PPE) such as gloves, goggles, and lab coats should be worn when working with this compound to prevent skin contact or inhalation.

In case of accidental exposure, immediate action should be taken to rinse affected areas with water and seek medical attention if necessary. Additionally, storage conditions should be carefully controlled to prevent degradation or contamination of the compound.

Conclusion

In summary, Diethyl Isoamylmalonate (CAS No. 5398-08-3) is a versatile organic compound with a wide range of applications across various industries. Its unique chemical structure and properties make it an invaluable intermediate in pharmaceutical synthesis, plasticizers in polymer science, flavoring agents in food and cosmetics, and green solvents in sustainable chemistry processes. Recent research developments have further expanded its potential uses, highlighting its importance as a building block for advanced materials and sustainable chemical processes.

Recommended suppliers
Suzhou Senfeida Chemical Co., Ltd
(CAS:5398-08-3)Diethyl isoamylmalonate
sfd2562
Purity:99.9%
Quantity:200kg
Price ($):Inquiry
Email
Amadis Chemical Company Limited
(CAS:5398-08-3)Diethyl Isoamylmalonate
A829876
Purity:99%
Quantity:100g
Price ($):475.0
Email