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CS-W001157 4
Total: USD 88.00

2,2-Dimethylhexanoic acid

  • CAS No. 813-72-9

  • Cat. No. CS-0206772
  • Purity≥97%
  • MDL No.MFCD00965097

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

2,2-Dimethylhexanoic acid|CS-0206772

Structure of 813-72-9

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General Information

  • CAS No. 813-72-9
  • Cat. No. CS-0206772
  • Purity ≥97%
  • MDL No. MFCD00965097
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₁₆O₂
  • Molecular Weight 144.21
  • Synonym(s) NEOOCTANOIC ACID
  • SMILES CCCCC(C)(C)C(=O)O

Description

2,2-Dimethylhexanoic acid features a sterically hindered aliphatic chain terminating in a carboxylic acid group. This structural motif enhances metabolic stability and resistance to enzymatic degradation, making it valuable for bioactive molecule design. The geminal dimethyl substitution reduces chain flexibility and influences partitioning behavior in lipophilic systems.

Application

2,2-Dimethylhexanoic acid serves as a stable, bench-friendly building block for the synthesis of bioactive esters and amides, leveraging its sterically hindered α-carbon to resist racemization during coupling. Its hydrophobic aliphatic chain enhances membrane permeability in peptidomimetic architectures, while the carboxylic acid functionality enables straightforward derivatization via standard amidation or esterification protocols.

Synthesis

  • Route1
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      109-65-9
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      79-31-2
    • ~%
    • In-stock
      2,2-Dimethylhexanoic acid|CS-0206772
      813-72-9

    References

    • Journal of the American Chemical Society, , vol. 89, # 10 p. 2500 - 2501
  • Route2
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      542-69-8
    • ~%
    • In-stock
      2,2-Dimethylhexanoic acid|CS-0206772
      813-72-9

    References

    • US4206127 A1, ;
  • Route3
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      54509-73-8
    • null|null
      79-31-2
    • ~%
    • In-stock
      2,2-Dimethylhexanoic acid|CS-0206772
      813-72-9

    References

    • US2585723 , ;

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS05
Signal Word : Danger
UN#: 3265
Class : 8
Packing Group : Ⅲ
Hazard Statements : H314
Precautionary Statements : P260-P264-P280-P301+P330+P331-P304+P340-P363-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   37.3
  • LogP   2.2874
  • H_Acceptors   1
  • H_Donors   1
  • Rotatable_Bonds   4

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