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CS-W001157 4
Total: USD 88.00

3,5-Dioxocyclohexane-1-carboxylic acid

  • CAS No. 42858-60-6

  • Cat. No. CS-0063200
  • Purity≥97%
  • MDL No.MFCD09836162

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

3,5-Dioxocyclohexane-1-carboxylic acid|CS-0063200

Structure of 42858-60-6

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General Information

  • CAS No. 42858-60-6
  • Cat. No. CS-0063200
  • Purity ≥97%
  • MDL No. MFCD09836162
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₇H₈O₄
  • Molecular Weight 156.14
  • Synonym(s) 3,5-Dioxocyclohexanecarboxylic acid
  • SMILES O=C(C1CC(CC(C1)=O)=O)O

Description

Methyl acetoacetate is used as a chemical reagent used in the synthesis of pharmaceuticals. It participates in the Biginelli reaction, forming molecules including dihydropyrimidinones.Methyl acetoacetate (MAA) is used for the synthesis of alpha-substituted aceto- acetic esters and cyclic compounds, e.g. pyrazole, pyrimidine and coumarin derivatives.

Application

3,5-Dioxocyclohexane-1-carboxylic acid serves as a versatile building block in synthetic organic chemistry, enabling efficient access to functionalized cyclohexane scaffolds. Its diketone and carboxylic acid functionalities provide orthogonal reactivity for selective derivatization, including enolate alkylation and condensation reactions. The compound exhibits good bench stability and facilitates straightforward purification, making it well-suited for iterative synthesis workflows in medicinal chemistry and natural product total synthesis.

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

  • TPSA   71.44
  • LogP   0.0093
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   1

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