Cas no 13894-61-6 (3-Hexenoic acid, methyl ester)

3-Hexenoic acid methyl ester is a versatile organic compound characterized by its ester functionality and unsaturated fatty acid backbone. This compound exhibits notable chemical stability and excellent solubility properties, making it suitable for various applications in the pharmaceutical, food, and fragrance industries. Its unique structural features contribute to its distinct reactivity, offering potential for novel synthetic pathways and chemical transformations.
3-Hexenoic acid, methyl ester structure
3-Hexenoic acid, methyl ester structure
Product Name:3-Hexenoic acid, methyl ester
CAS No:13894-61-6
MF:C7H12O2
MW:128.168982505798
MDL:MFCD00672771
CID:164054
PubChem ID:5362782
Update Time:2025-06-24

3-Hexenoic acid, methyl ester Chemical and Physical Properties

Names and Identifiers

    • 3-Hexenoic acid, methylester, (3E)-
    • Methyl (3E)-3-hexenoate
    • methyl (E)-hex-3-enoate
    • Methyl (E)-3-hexenoate
    • Methyl trans-3-hexenoate
    • Einecs 237-662-7
    • (E)-3-Hexenoic acid methyl ester
    • 3-Hexenoic acid, methyl ester, (E)-
    • METHYL 3-HEXENOATE
    • 3-Hexenoic acid, methyl ester
    • Honeyflor
    • Methyl hex-3-enoate
    • Methyl Trans 3 Hexenoate
    • 7IP0T834PB
    • XEAIHUDTEINXFG-SNAWJCMRSA-N
    • Methyl hydrosorbate
    • 3-Hexenoic acid, methyl ester, (3E)-
    • FEMA No. 3364
    • Methyl 3-hexenoate, (3E)-
    • (E
    • MFCD00672771
    • METHYL (3E)-HEX-3-ENOATE
    • UNII-5B8F9YC2ZN
    • AKOS015951109
    • FEMA NO. 3364, E-
    • A878081
    • UNII-7IP0T834PB
    • SCHEMBL872827
    • EINECS 219-256-1
    • (E)-hex-3-enoic acid methyl ester
    • 13894-61-6
    • 5B8F9YC2ZN
    • 2396-78-3
    • (E)-methyl hex-3-enoate
    • Methyl trans-3-hexenoate, >=97%, FG
    • Q27268358
    • D93382
    • DTXSID20884723
    • (3E)-methyl 3-hexenoate
    • XEAIHUDTEINXFG-UHFFFAOYSA-N
    • NS00085190
    • Methyl(E)-hex-3-enoate
    • SCHEMBL872828
    • DB-255154
    • MDL: MFCD00672771
    • Inchi: 1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h4-5H,3,6H2,1-2H3/b5-4+
    • InChI Key: XEAIHUDTEINXFG-SNAWJCMRSA-N
    • SMILES: O(C)C(C/C=C/CC)=O

Computed Properties

  • Exact Mass: 128.08376
  • Monoisotopic Mass: 128.083729621g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 9
  • Rotatable Bond Count: 4
  • Complexity: 106
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 26.3
  • XLogP3: 1.5

Experimental Properties

  • PSA: 26.3

3-Hexenoic acid, methyl ester Pricemore >>

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3-Hexenoic acid, methyl ester Related Literature

Additional information on 3-Hexenoic acid, methyl ester

3-Hexenoic acid, methyl ester (CAS No. 13894-61-6): A Comprehensive Overview

3-Hexenoic acid, methyl ester, with the chemical identifier CAS No. 13894-61-6, is a compound of significant interest in the field of organic chemistry and pharmaceutical research. This compound, also known as methyl hex-2-enoate, belongs to the class of carboxylic acid esters and has garnered attention due to its unique structural properties and potential applications in various scientific domains.

The molecular structure of 3-Hexenoic acid, methyl ester consists of a hexanoic acid backbone with a double bond at the third carbon position, making it a derivative of hexanoic acid. The presence of this double bond introduces a degree of unsaturation, which influences its reactivity and interaction with other molecules. This feature has made it a subject of extensive study in synthetic chemistry and biochemistry.

In recent years, research on 3-Hexenoic acid, methyl ester has been particularly focused on its role as an intermediate in the synthesis of more complex organic molecules. Its ability to undergo various chemical reactions, such as esterification, hydrogenation, and oxidation, makes it a valuable building block in the pharmaceutical industry. For instance, it has been utilized in the synthesis of certain drug candidates that exhibit promising biological activities.

The compound's applications extend beyond pharmaceuticals into the realm of flavor and fragrance chemistry. The characteristic aroma of 3-Hexenoic acid, methyl ester is reminiscent of fruity notes, making it a popular choice in the formulation of perfumes and food additives. This dual functionality as both a pharmaceutical intermediate and a flavoring agent underscores its versatility and industrial relevance.

Recent studies have also explored the potential biological activities of 3-Hexenoic acid, methyl ester. Research indicates that this compound may possess antimicrobial properties, which could be harnessed in the development of novel antimicrobial agents. Additionally, its structural motif suggests potential interactions with biological targets such as enzymes and receptors, opening avenues for further investigation into its pharmacological effects.

The synthesis of 3-Hexenoic acid, methyl ester can be achieved through various methods, including the esterification of hexanoic acid or the reaction of hexanal with methanol under acidic conditions. Advances in synthetic methodologies have enabled more efficient and scalable production processes, facilitating its use in both academic research and industrial applications.

In conclusion, 3-Hexenoic acid, methyl ester (CAS No. 13894-61-6) is a multifaceted compound with significant implications in organic synthesis, pharmaceutical development, and flavor chemistry. Its unique structural features and diverse applications make it a compound of considerable interest to researchers and industry professionals alike. As scientific understanding continues to evolve, further exploration into the potential uses and benefits of this compound is anticipated to yield novel discoveries and innovations.

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