Cas no 30414-58-5 (Benzenepentanoic acid, b-oxo-, methyl ester)

Benzenepentanoic acid, b-oxo-, methyl ester structure
30414-58-5 structure
Product Name:Benzenepentanoic acid, b-oxo-, methyl ester
CAS No:30414-58-5
MF:C12H14O3
MW:206.237763881683
CID:1446125
PubChem ID:561998
Update Time:2025-08-05

Benzenepentanoic acid, b-oxo-, methyl ester Chemical and Physical Properties

Names and Identifiers

    • Benzenepentanoic acid, b-oxo-, methyl ester
    • 3-Oxo-5-phenyl-pentanoic acid methyl ester
    • δ-Oxobenzenevaleric acid methyl ester
    • 3-Oxo-5-phenylpentanoicacidmethylester
    • UPCMLD00WJAB47
    • Valeric acid, 3-oxo-5-phenyl-, methyl ester
    • SCHEMBL1259772
    • delta-Oxobenzenevaleric acid methyl ester
    • Benzenepentanoic acid, .beta.-oxo-, methyl ester
    • CS-0370962
    • methyl benzylacetoacetate
    • Methyl 3-oxo-5-phenylpentanoate
    • 3-Oxo-5-phenylpentanoic acid methyl ester
    • F78707
    • 30414-58-5
    • Methyl 3-oxo-5-phenylpentanoate #
    • Inchi： 1S/C12H14O3/c1-15-12(14)9-11(13)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
    • InChI Key： SQVSJIIOQBUFOS-UHFFFAOYSA-N
    • SMILES： O=C(CC(=O)OC)CCC1C=CC=CC=1

Computed Properties

  • Exact Mass: 206.09432
  • Monoisotopic Mass: 206.094294304g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 6
  • Complexity: 217
  • 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: 1.9
  • Topological Polar Surface Area: 43.4?2

Experimental Properties

  • PSA: 43.37

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