Cas no 95734-31-9 (Benzenehexanoic acid, b-oxo-, ethyl ester)

Benzenehexanoic acid, β-oxo-, ethyl ester is a specialized organic compound characterized by its ketoester functionality and aromatic core. This structure imparts reactivity suitable for applications in synthetic organic chemistry, particularly as an intermediate in the preparation of pharmaceuticals, agrochemicals, or fine chemicals. The ethyl ester group enhances solubility in organic solvents, facilitating its use in reactions such as condensations or nucleophilic substitutions. The β-oxo moiety provides a versatile site for further functionalization, enabling the synthesis of complex molecular frameworks. Its well-defined purity and stability make it a reliable reagent for research and industrial processes requiring precise control over reaction pathways.
Benzenehexanoic acid, b-oxo-, ethyl ester structure
95734-31-9 structure
Product Name:Benzenehexanoic acid, b-oxo-, ethyl ester
CAS No:95734-31-9
MF:C14H18O3
MW:234.290924549103
CID:1986343
PubChem ID:13353066
Update Time:2025-05-27

Benzenehexanoic acid, b-oxo-, ethyl ester Chemical and Physical Properties

Names and Identifiers

    • Benzenehexanoic acid, b-oxo-, ethyl ester
    • 3-oxo-6-phenyl-hexanoic acid ethyl ester
    • Ethyl 6-phenyl-3-oxohexanoate
    • Inchi: 1S/C14H18O3/c1-2-17-14(16)11-13(15)10-6-9-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3
    • InChI Key: IPZRCWYMWIOAIH-UHFFFAOYSA-N
    • SMILES: C(OCC)(=O)CC(=O)CCCC1=CC=CC=C1

Computed Properties

  • Exact Mass: 234.125594432g/mol
  • Monoisotopic Mass: 234.125594432g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 8
  • Complexity: 242
  • 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: 2.6
  • Topological Polar Surface Area: 43.4?2

Benzenehexanoic acid, b-oxo-, ethyl ester Pricemore >>

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