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3-(3,5-Di-tert-butyl-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid

  • CAS No. 83237-15-4

  • Cat. No. CS-0636481
  • Purity≥97%
  • MDL No.None

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

3-(3,5-Di-tert-butyl-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid|CS-0636481

Structure of 83237-15-4

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General Information

  • CAS No. 83237-15-4
  • Cat. No. CS-0636481
  • Purity ≥97%
  • MDL No. None
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₇H₂₆O₄
  • Molecular Weight 294.39
  • Synonym(s) None
  • SMILES O=C(O)CCC1(O)C=C(C(C)(C)C)C(C(C(C)(C)C)=C1)=O

Description

This cyclohexadienone-based carboxylic acid features a sterically shielded hydroxyl group and electron-deficient aromatic core, enabling robust conjugation in synthetic transformations. The bulky tert-butyl substituents confer exceptional stability under standard reaction conditions, while the propionic acid side chain facilitates direct coupling to peptides or polymers without additional activation.

Application

3-(3,5-Di-tert-butyl-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)propanoic acid serves as a stable, bench-ready synthon for ortho-quinone-based transformations. The sterically protected cyclohexadienone core enables selective functionalization under mild conditions, while the pendant propanoic acid group facilitates conjugation or derivatization in synthetic sequences. Its robustness and compatibility with standard purification methods make it suitable for use in complex molecule assembly and heterocyclic scaffold development.

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 : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   74.6
  • LogP   3.11
  • H_Acceptors   3
  • H_Donors   2
  • Rotatable_Bonds   3

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