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CS-W001157 4
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Cyclohexane-1,1-dicarboxylic acid

  • CAS No. 1127-08-8

  • Cat. No. CS-0098972
  • Purity≥98%
  • MDL No.MFCD00094668

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

Cyclohexane-1,1-dicarboxylic acid|CS-0098972

Structure of 1127-08-8

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General Information

  • CAS No. 1127-08-8
  • Cat. No. CS-0098972
  • Purity ≥98%
  • MDL No. MFCD00094668
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₁₂O₄
  • Molecular Weight 172.18
  • Synonym(s) 1,1-Cyclohexanedicarboxylic acid
  • SMILES O=C(C1(C(O)=O)CCCCC1)O

Description

Cyclohexane-1,1-dicarboxylic acid features a rigid cyclohexane core with two carboxylic acid groups fused at the same carbon center, delivering high steric constraint and enhanced stability. This unique geminal diacid structure facilitates selective functionalization in synthetic routes requiring defined spatial orientation, particularly in macrocyclic and polycyclic systems.

Application

Cyclohexane-1,1-dicarboxylic acid serves as a rigid, bifunctional building block for medicinal chemistry and materials science, enabling the construction of constrained heterocycles and macrocyclic architectures. Its geminal dicarboxylic acid motif offers high functional group tolerance and facilitates straightforward derivatization via esterification or amidation. The compound exhibits excellent bench stability and is readily purified by recrystallization, making it well-suited for scalable synthesis and process development.

Synthesis

  • Route1

    References

    • Journal of the Chemical Society, , p. 1478
  • Route2
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      111-24-0
    • ~%
    • In-stock
      Cyclohexane-1,1-dicarboxylic acid|CS-0098972
      1127-08-8

    References

    • Journal of the American Chemical Society, , vol. 125, # 49 p. 15128 - 15139
  • Route3
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      2719-27-9
    • null|null
      503-38-8
    • ~%
    • In-stock
      Cyclohexane-1,1-dicarboxylic acid|CS-0098972
      1127-08-8

    References

    • Journal of the American Chemical Society, , vol. 64, p. 2976

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS06
Signal Word : Danger
UN#: 2811
Class : 6.1
Packing Group : Ⅲ
Hazard Statements : H301-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   1.1061
  • H_Acceptors   2
  • H_Donors   2
  • Rotatable_Bonds   2

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