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CS-W001157 4
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5-Methyl-2-oxo-1,3-dioxane-5-carboxylic acid

  • CAS No. 507471-78-5

  • Cat. No. CS-0225093
  • Molecule weight160.12
  • Purity≥98%
  • MDL No.None

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

5-Methyl-2-oxo-1,3-dioxane-5-carboxylic acid|CS-0225093

Structure of 507471-78-5

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General Information

  • CAS No. 507471-78-5
  • Cat. No. CS-0225093
  • Purity ≥98%
  • MDL No. None
  • Storage 4°C, sealed storage, away from moisture
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₆H₈O₅
  • Molecular Weight 160.12
  • Synonym(s) 1,3-Dioxane-5-carboxylicacid,5-methyl-2-oxo-(9CI)
  • SMILES O=C(C1(C)COC(OC1)=O)O

Description

This 5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid features a stable cyclic diketone scaffold with a methyl-substituted carboxylic acid group, enabling direct integration into synthetic routes requiring α,β-unsaturated carbonyl systems. The molecule's bench-stable nature and defined stereochemistry support reliable use in medicinal chemistry and materials synthesis under standard conditions.

Application

5-Methyl-2-oxo-1,3-dioxane-5-carboxylic acid serves as a versatile building block in synthetic organic chemistry, enabling efficient access to substituted cyclohexanedione derivatives and heterocyclic scaffolds. Its α-ketoester functionality facilitates nucleophilic additions, decarboxylative couplings, and cyclization reactions under mild conditions. The molecule exhibits excellent bench stability and compatibility with diverse functional groups, simplifying purification and integration into multi-step syntheses.

Safety Information

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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 : P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   72.83
  • LogP   0.2441
  • H_Acceptors   4
  • H_Donors   1
  • Rotatable_Bonds   1

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