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CS-W001157 4
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Methyl 3-oxoheptanoate

  • CAS No. 39815-78-6

  • Cat. No. CS-0152392
  • Molecule weight158.19
  • Purity≥95%
  • MDL No.MFCD00191568

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

Methyl 3-oxoheptanoate|CS-0152392

Structure of 39815-78-6

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General Information

  • CAS No. 39815-78-6
  • Cat. No. CS-0152392
  • Purity ≥95%
  • MDL No. MFCD00191568
  • Storage 4°C, stored under nitrogen
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₁₄O₃
  • Molecular Weight 158.19
  • Synonym(s) Methyl Valerylacetate
  • SMILES CCCCC(=O)CC(=O)OC

Description

Methyl 3-oxoheptanoate is a β-keto ester featuring a ketone group at the C3 position and a methyl ester terminus. This structural motif enables participation in Claisen condensations and aldol reactions, facilitating efficient carbon-carbon bond formation. The compound exhibits enhanced stability under standard bench conditions and integrates readily into synthetic sequences requiring controlled enolate generation.

Synthesis

  • Route1
    • null|null
      638-29-9
    • ~77%
    • In-stock
      Methyl 3-oxoheptanoate|CS-0152392
      39815-78-6

    References

    • Wacker-Chemie GmbH Patent: US5194671 A1, 1993 ;
  • Route2
    • null|null
      7732-18-5
    • null|null
      107-08-4
    • In-stock
      Methyl acetylacetate|CS-0017265
      105-45-3
    • ~59%
    • In-stock
      Methyl 3-oxoheptanoate|CS-0152392
      39815-78-6

    References

    • Istituto Luso Farmaco d'Italia S.p.A. Patent: US5565464 A1, 1996 ;
  • Route3
    • null|null
      591-78-6
    • null|null
      616-38-6
    • ~61%
    • In-stock
      Methyl 3-oxoheptanoate|CS-0152392
      39815-78-6

    References

    • Cadman, Michael L. F.; Crombie, Leslie; Freeman, Stephen; Mistry, Jayshree Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1995 , # 11 p. 1397 - 1408

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H315-H319-H335
Precautionary Statements : P260-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

  • TPSA   43.37
  • LogP   1.3088
  • H_Acceptors   3
  • H_Donors   0
  • Rotatable_Bonds   5

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