Cas no 104131-82-0 (1-Propylcyclopropanecarboxylic Acid)

1-Propylcyclopropanecarboxylic Acid structure
104131-82-0 structure
Product Name:1-Propylcyclopropanecarboxylic Acid
CAS No:104131-82-0
MF:C7H12O2
MW:128.168982505798
CID:1147478
PubChem ID:13707476
Update Time:2025-11-02

1-Propylcyclopropanecarboxylic Acid Chemical and Physical Properties

Names and Identifiers

    • Cyclopropanecarboxylic acid, 1-propyl-
    • XNYKYSLUVNHCPY-UHFFFAOYSA-N
    • Z1205496166
    • AKOS006379865
    • 104131-82-0
    • 1-n-Propylcyclopropanecarboxylic acid
    • AT27711
    • 1-propylcyclopropane-1-carboxylic acid
    • propylcyclo-propanecarboxylic
    • SCHEMBL3153596
    • 1-propylcyclopropanecarboxylic acid
    • 1-propylcyclopropane-1-carboxylicacid
    • DB-407846
    • EN300-107278
    • 1-Propylcyclopropanecarboxylic Acid
    • Inchi: 1S/C7H12O2/c1-2-3-7(4-5-7)6(8)9/h2-5H2,1H3,(H,8,9)
    • InChI Key: XNYKYSLUVNHCPY-UHFFFAOYSA-N
    • SMILES: OC(C1(CCC)CC1)=O

Computed Properties

  • Exact Mass: 128.08376
  • Monoisotopic Mass: 128.083729621g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 9
  • Rotatable Bond Count: 3
  • Complexity: 125
  • 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: 1.5
  • Topological Polar Surface Area: 37.3?2

Experimental Properties

  • Density: 1.1±0.1 g/cm3
  • Boiling Point: 217.0±8.0 °C at 760 mmHg
  • Flash Point: 100.3±13.1 °C
  • PSA: 37.3
  • Vapor Pressure: 0.1±0.9 mmHg at 25°C

1-Propylcyclopropanecarboxylic Acid Security Information

1-Propylcyclopropanecarboxylic Acid Pricemore >>

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1-Propylcyclopropanecarboxylic Acid Related Literature

Additional information on 1-Propylcyclopropanecarboxylic Acid

Comprehensive Analysis of 1-Propylcyclopropanecarboxylic Acid (CAS No. 104131-82-0): Properties, Applications, and Industry Trends

1-Propylcyclopropanecarboxylic Acid (CAS No. 104131-82-0) is a specialized organic compound that has garnered significant attention in pharmaceutical and agrochemical research. This cyclopropane derivative is characterized by its unique three-membered ring structure, which contributes to its steric and electronic properties. The compound's carboxylic acid functional group makes it a versatile intermediate for synthesizing more complex molecules, particularly in drug discovery and material science applications.

Recent studies highlight the growing demand for cyclopropane-containing compounds like 1-Propylcyclopropanecarboxylic Acid due to their enhanced metabolic stability compared to linear analogs. Pharmaceutical researchers are particularly interested in its potential as a bioisostere for improving drug candidates' pharmacokinetic profiles. The compound's propyl side chain offers an optimal balance between lipophilicity and molecular flexibility, making it valuable for structure-activity relationship (SAR) studies.

From a synthetic chemistry perspective, 104131-82-0 serves as a crucial building block for asymmetric synthesis and chiral auxiliaries. Its strained ring system enables interesting reactivity patterns that are being explored in click chemistry and metal-catalyzed transformations. Many research teams are investigating its use in developing novel heterocyclic compounds, especially for applications in crop protection chemicals and biodegradable materials.

The compound's physical properties have been extensively documented. 1-Propylcyclopropanecarboxylic Acid typically appears as a colorless to pale yellow liquid with moderate solubility in common organic solvents. Its boiling point and melting point characteristics make it suitable for various industrial-scale processes. Analytical methods such as HPLC, GC-MS, and NMR spectroscopy are commonly employed for purity assessment and structural confirmation.

Environmental considerations surrounding cyclopropane derivatives have become increasingly important. 1-Propylcyclopropanecarboxylic Acid demonstrates favorable biodegradation profiles compared to many persistent organic pollutants, aligning with the chemical industry's shift toward green chemistry principles. Researchers are exploring its potential in sustainable catalysis and as a precursor for eco-friendly polymers.

In the context of drug discovery trends, this compound has shown promise in fragment-based drug design. Its molecular rigidity and vector orientation properties make it valuable for optimizing drug-target interactions. Several published studies discuss its incorporation into kinase inhibitors and GPCR modulators, addressing current therapeutic challenges in oncology and CNS disorders.

The commercial availability of CAS 104131-82-0 has expanded significantly, with multiple suppliers offering it in various research-grade purities. Quality control specifications typically include ≥95% purity by HPLC analysis, with some vendors providing chiral separation options. Storage recommendations generally suggest cool, dry conditions in amber glass containers to maintain stability.

Emerging applications in material science are particularly noteworthy. The compound's ring strain energy is being leveraged to develop high-performance polymers with unique mechanical properties. Some research groups are investigating its use in self-healing materials and stimuli-responsive systems, areas that align with current interests in smart materials and advanced coatings.

Analytical challenges associated with 1-Propylcyclopropanecarboxylic Acid have prompted developments in chromatographic methods. Recent publications describe optimized reverse-phase HPLC conditions and mass spectrometric detection protocols for accurate quantification. These advancements support quality assurance in both academic research and industrial applications.

From a regulatory perspective, 104131-82-0 is not currently classified under major chemical control frameworks, though proper laboratory handling procedures should always be followed. Material Safety Data Sheets (MSDS) provide standard guidance for personal protective equipment and waste disposal methods appropriate for carboxylic acid compounds.

The future outlook for 1-Propylcyclopropanecarboxylic Acid appears promising, with patent literature showing increasing incorporation into innovative chemical entities. Its combination of structural features and synthetic accessibility positions it as a valuable tool for addressing contemporary challenges in medicinal chemistry, agricultural science, and functional materials development.

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