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CS-W001157 4
Total: USD 88.00

2,2-Diethylbutanoic acid

  • CAS No. 813-58-1

  • Cat. No. CS-0231459
  • Purity≥97%
  • MDL No.MFCD00053496

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

2,2-Diethylbutanoic acid|CS-0231459

Structure of 813-58-1

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General Information

  • CAS No. 813-58-1
  • Cat. No. CS-0231459
  • Purity ≥97%
  • MDL No. MFCD00053496
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₁₆O₂
  • Molecular Weight 144.21
  • Synonym(s) 2,2-DIETHYLBUTYRIC ACID
  • SMILES CCC(CC)(CC)C(O)=O

Synthesis

  • Route1
    • Ethyl 2,2-diethylbutanoate|CS-0451454
      34666-17-6
    • ~89%
    • 2,2-Diethylbutanoic acid|CS-0231459
      813-58-1

    References

    • Beak, Peter; Zajdel, William J. Journal of the American Chemical Society, 1984 , vol. 106, # 4 p. 1010 - 1018
  • Route2

    References

    • Beak, Peter; Zajdel, William J. Journal of the American Chemical Society, 1984 , vol. 106, # 4 p. 1010 - 1018
  • Route3
    • 2,2-Diethylbutanenitrile|CS-0231012
      34579-77-6
    • ~%
    • 2,2-Diethylbutanoic acid|CS-0231459
      813-58-1
    • null|null
      63801-98-9

    References

    • Schuerch; Huntress Journal of the American Chemical Society, 1948 , vol. 70, p. 2825

Safety Information

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GHS Pictogram : N/A
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UN#: N/A
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Packing Group : N/A
Hazard Statements : N/A
Precautionary Statements : N/A

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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