Cas no 1805722-17-1 (3-Methyl-2-propionylmandelic acid)

3-Methyl-2-propionylmandelic acid is a specialized organic compound with applications in pharmaceutical and fine chemical synthesis. Its structure, featuring both a methyl and propionyl substituent on the mandelic acid backbone, provides unique reactivity and versatility in chiral synthesis and intermediate formation. The compound is valued for its potential role in the development of optically active molecules, offering precise stereochemical control. Its stability under standard conditions and compatibility with various reaction conditions make it a practical choice for research and industrial processes. The presence of functional groups allows for further derivatization, enhancing its utility in complex synthetic pathways.
3-Methyl-2-propionylmandelic acid structure
1805722-17-1 structure
Product Name:3-Methyl-2-propionylmandelic acid
CAS No:1805722-17-1
MF:C12H14O4
MW:222.237164020538
CID:4939053
Update Time:2025-06-07

3-Methyl-2-propionylmandelic acid Chemical and Physical Properties

Names and Identifiers

    • 3-Methyl-2-propionylmandelic acid
    • Inchi: 1S/C12H14O4/c1-3-9(13)10-7(2)5-4-6-8(10)11(14)12(15)16/h4-6,11,14H,3H2,1-2H3,(H,15,16)
    • InChI Key: QPFSFACLQVGJBS-UHFFFAOYSA-N
    • SMILES: OC(C(=O)O)C1C=CC=C(C)C=1C(CC)=O

Computed Properties

  • Exact Mass: 222.08920892 g/mol
  • Monoisotopic Mass: 222.08920892 g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 4
  • Complexity: 274
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Molecular Weight: 222.24
  • XLogP3: 1.4
  • Topological Polar Surface Area: 74.6

3-Methyl-2-propionylmandelic acid Pricemore >>

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