Cas no 2835-39-4 (Butanoic acid,3-methyl-, 2-propen-1-yl ester)

Butanoic acid, 3-methyl-, 2-propen-1-yl ester (commonly known as isobutyric acid allyl ester) is an ester derivative of isobutyric acid and allyl alcohol. This compound is characterized by its fruity, pineapple-like odor, making it useful in flavor and fragrance applications. It exhibits good solubility in organic solvents and moderate stability under standard conditions. The presence of the allyl group allows for potential reactivity in polymerization or cross-linking reactions, which may be leveraged in specialty chemical synthesis. Its low viscosity and volatility make it suitable for use in formulations requiring controlled evaporation rates. The ester is typically synthesized via esterification under acidic or enzymatic catalysis.
Butanoic acid,3-methyl-, 2-propen-1-yl ester structure
2835-39-4 structure
Product Name:Butanoic acid,3-methyl-, 2-propen-1-yl ester
CAS No:2835-39-4
MF:C8H14O2
MW:142.195562839508
CID:255826
PubChem ID:329758097
Update Time:2025-10-28

Butanoic acid,3-methyl-, 2-propen-1-yl ester Chemical and Physical Properties

Names and Identifiers

    • Butanoic acid,3-methyl-, 2-propen-1-yl ester
    • prop-2-enyl 3-methylbutanoate
    • 2-Propenyl isovalerate
    • 3-methyl-butanoic acid,2-propenyl ester
    • allyl 3-methyl-2-butanoate
    • Allyl 3-methylbutanoate
    • Allyl 3-methylbutyrate
    • Allyl isopentanoate
    • Allyl isovalerate
    • Allyl isovalerianate
    • Butanoic acid,3-methyl-,2-propenyl ester
    • Isovaleriansaeure-allylester
    • Isovaleric acid,allyl ester
    • Inchi: 1S/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3
    • InChI Key: HOMAGVUCNZNWBC-UHFFFAOYSA-N
    • SMILES: CC(CC(OCC=C)=O)C

Computed Properties

  • Exact Mass: 142.09900
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 5
  • Complexity: 116
  • 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: 2

Experimental Properties

  • Color/Form: Colorless to yellowish liquid
  • Density: 0.88?g/mL?at 25?°C(lit.)
  • Boiling Point: 155?°C(lit.)
  • Flash Point: 139?°F
  • Refractive Index: n20/D 1.413-1.418
    n20/D 1.416(lit.)
  • PSA: 26.30000
  • LogP: 1.76170
  • Solubility: Insoluble in water, soluble in aromatic substances
  • FEMA: 2045 | ALLYL ISOVALERATE

Butanoic acid,3-methyl-, 2-propen-1-yl ester Security Information

  • Hazardous Material transportation number:UN 1992 3/PG 3
  • WGK Germany:3
  • Hazard Category Code: 21/22-36/37/38
  • Safety Instruction: 26-36
  • RTECS:NY1412000
  • Hazardous Material Identification: Xn
  • Packing Group:III
  • Hazard Level:3.2
  • HazardClass:3.2
  • PackingGroup:III
  • Safety Term:3.2
  • Packing Group:III
  • Risk Phrases:R21/22; R36/37/38

Butanoic acid,3-methyl-, 2-propen-1-yl ester Customs Data

  • HS CODE:2915900090
  • Customs Data:

    China Customs Code:

    2915900090

    Overview:

    2915900090. Other saturated acyclic monocarboxylic acids and their anhydrides(Acyl halide\Peroxygenation)Chemicals\Peroxy acid and its halogenation\nitrification\sulfonation\Nitrosative derivative. VAT:17.0%. Tax refund rate:9.0%. Regulatory conditions:AB(Customs clearance form for Inbound Goods,Customs clearance form for outbound goods). MFN tariff:5.5%. general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Regulatory conditions:

    A.Customs clearance form for Inbound Goods
    B.Customs clearance form for outbound goods

    Inspection and quarantine category:

    R.Sanitary supervision and inspection of imported food
    S.Sanitary supervision and inspection of exported food
    M.Import commodity inspection
    N.Export commodity inspection

    Summary:

    2915900090 other saturated acyclic monocarboxylic acids and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:5.5% General tariff:30.0%

Butanoic acid,3-methyl-, 2-propen-1-yl ester Pricemore >>

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Butanoic acid,3-methyl-, 2-propen-1-yl ester Related Literature

Additional information on Butanoic acid,3-methyl-, 2-propen-1-yl ester

Butanoic acid, 3-methyl-, 2-propen-1-yl ester (CAS No. 2835-39-4): A Comprehensive Overview in Modern Chemical and Pharmaceutical Research

Butanoic acid, 3-methyl-, 2-propen-1-yl ester, identified by its Chemical Abstracts Service (CAS) number 2835-39-4, is a significant compound in the realm of organic chemistry and pharmaceutical applications. This ester, derived from butanoic acid and 2-propen-1-ol, exhibits unique structural and functional properties that make it a subject of considerable interest in both academic research and industrial development. The compound's molecular structure, characterized by a butyl chain and an ester group linked to an allyl moiety, imparts distinct reactivity and potential utility in various chemical syntheses.

The CAS No. 2835-39-4 of this compound serves as a unique identifier, ensuring precise referencing in scientific literature, patents, and regulatory filings. This specificity is crucial in the chemical and pharmaceutical industries, where exactness in compound identification is paramount for reproducibility and safety. The Butanoic acid, 3-methyl-, 2-propen-1-yl ester structure combines the acuity of butanoic derivatives with the versatility of allylic systems, making it a valuable intermediate in organic synthesis.

In recent years, the Butanoic acid, 3-methyl-, 2-propen-1-yl ester has garnered attention for its potential applications in pharmaceutical research. Its chemical profile suggests suitability as a precursor in the synthesis of more complex molecules. For instance, researchers have explored its utility in the preparation of bioactive compounds that mimic natural signaling molecules or serve as scaffolds for drug development. The ester functionality allows for further derivatization, enabling chemists to tailor properties such as solubility, bioavailability, and metabolic stability.

One of the most compelling aspects of Butanoic acid, 3-methyl-, 2-propen-1-yl ester is its role in exploring novel synthetic pathways. The compound's allylic position provides a site for selective reactions, including additions and eliminations that can be harnessed to construct diverse molecular architectures. This flexibility has been exploited in the development of novel methodologies for constructing carbon-carbon bonds, which are essential in many pharmacophores. The CAS No. 2835-39-4 ensures that researchers worldwide can reliably obtain and utilize this compound for their studies.

Advances in computational chemistry have further enhanced the understanding of Butanoic acid, 3-methyl-, 2-propen-1-yl ester's reactivity. Molecular modeling studies have predicted its behavior in various reaction conditions, allowing for optimized synthetic strategies before experimental trials. These predictions are particularly valuable in drug discovery pipelines, where efficiency and cost-effectiveness are critical. The integration of experimental data with computational insights has led to more streamlined approaches for incorporating this ester into complex synthetic schemes.

The pharmaceutical industry has shown particular interest in Butanoic acid, 3-methyl-, 2-propen-1-yl ester due to its potential as an intermediate in the synthesis of therapeutic agents. Its structural motifs are reminiscent of certain bioactive compounds known for their antimicrobial, anti-inflammatory, or even anticancer properties. While not yet approved for any specific medical use, preliminary studies suggest that derivatives of this compound may exhibit promising biological activities. These findings have spurred further investigation into its pharmacological potential.

From an environmental perspective, the sustainability of using Butanoic acid, 3-methyl-, 2-propen-1-yl ester as a building block is also noteworthy. The compound can be synthesized from renewable feedstocks through biocatalytic processes, aligning with global efforts to reduce reliance on petrochemical resources. Such green chemistry approaches not only mitigate environmental impact but also enhance the economic viability of pharmaceutical production. The CAS No. 2835-39-4 facilitates tracking the sourcing and synthesis methods of this compound across different manufacturers.

In conclusion, Butanoic acid, 3-methyl-, 2-propen-1-yl ester (CAS No. 2835-39-4) represents a fascinating intersection of structural complexity and functional versatility. Its applications span from academic research to industrial synthesis, with particular relevance in pharmaceutical development. As our understanding of chemical reactivity continues to evolve through interdisciplinary collaboration—combining organic chemistry with computational modeling—this compound is poised to play an increasingly important role in shaping future advancements.

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