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Ethyl 2-acetyl-4-oxo-4-phenylbutanoate

  • CAS No. 52313-46-9

  • Cat. No. CS-0230207
  • Molecule weight248.27
  • Purity≥98%
  • MDL No.None

*For research and further manufacturing use only, not for direct human use.

Ethyl 2-acetyl-4-oxo-4-phenylbutanoate|CS-0230207

Structure of 52313-46-9

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General Information

  • CAS No. 52313-46-9
  • Cat. No. CS-0230207
  • Purity ≥98%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₄H₁₆O₄
  • Molecular Weight 248.27
  • Synonym(s) Benzenebutanoicacid, a-acetyl-g-oxo-, ethyl ester
  • SMILES O=C(OCC)C(C(C)=O)CC(C1=CC=CC=C1)=O

Synthesis

  • Route1

    References

    • Krizaj, David; Prestwich, Glenn D.; Barabas, Peter; Xu, Yong; Ryskamp, Daniel Patent: US2013/303539 A1, 2013 ; Location in patent: Paragraph 0131; 0132; 0133 ;
  • Route2
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      1007476-32-5
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      70-11-1
    • ~%
    • Ethyl 2-acetyl-4-oxo-4-phenylbutanoate|CS-0230207
      52313-46-9

    References

    • Borsche; Fels Chemische Berichte, 1906 , vol. 39, p. 1814
  • Route3
    • null|null
      70-11-1
    • ~%
    • Ethyl 2-acetyl-4-oxo-4-phenylbutanoate|CS-0230207
      52313-46-9

    References

    • TAKEDA PHARMACEUTICAL COMPANY LIMITED Patent: WO2006/82952 A1, 2006 ; Location in patent: Page/Page column 177 ;

Safety Information

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GHS Pictogram : N/A
GHS No : N/A
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UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : N/A
Precautionary Statements : N/A

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Computational Chemistry Data

  • TPSA   60.44
  • LogP   2.0277
  • H_Acceptors   4
  • H_Donors   0
  • Rotatable_Bonds   6

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