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CS-W001157 4
Total: USD 88.00

1-(3-(tert-Butyl)phenyl)ethanone

  • CAS No. 6136-71-6

  • Cat. No. CS-W021209
  • Purity≥97%
  • MDL No.MFCD11113485

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

1-(3-(tert-Butyl)phenyl)ethanone|CS-W021209

Structure of 6136-71-6

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General Information

  • CAS No. 6136-71-6
  • Cat. No. CS-W021209
  • Purity ≥97%
  • MDL No. MFCD11113485
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₂H₁₆O
  • Molecular Weight 176.26
  • Synonym(s) 3'-TERT-BUTYLACETOPHENONE
  • SMILES CC(C1=CC=CC(C(C)(C)C)=C1)=O

Description

This ketone features a sterically hindered tert-butyl group that enhances stability and solubility in organic media. The aryl-alkyl linkage facilitates efficient incorporation into synthetic intermediates, particularly in pharmaceutical and agrochemical derivatization workflows under standard conditions.

Application

1-(3-(tert-Butyl)phenyl)ethanone serves as a versatile aryl ketone building block for pharmaceutical and agrochemical synthesis. Its tert-butyl group enhances steric bulk and metabolic stability, while the acetyl moiety enables standard transformations such as nucleophilic additions, reductions, and electrophilic substitutions. The compound exhibits excellent bench stability and facilitates straightforward purification, making it well-suited for multi-step synthesis workflows.

Synthesis

  • Route1
    • 1-(Tert-butyl)-3-ethylbenzene|CS-0334086
      14411-56-4
    • ~%
    • In-stock
      1-(3-(tert-Butyl)phenyl)ethanone|CS-W021209
      6136-71-6

    References

    • AKZO NOBEL N.V. Patent: WO2005/121106 A1, 2005 ; Location in patent: Page/Page column 45-46 ;
  • Route2
    • null|null
      917-54-4
    • In-stock
      3-(tert-Butyl)benzoic acid|CS-W021782
      7498-54-6
    • ~50%
    • In-stock
      1-(3-(tert-Butyl)phenyl)ethanone|CS-W021209
      6136-71-6

    References

    • Peddibhotla, Satyamaheshwar; Shi, Ranxin; Khan, Pasha; Smith, Layton H.; Mangravita-Novo, Arianna; Vicchiarelli, Michael; Su, Ying; Okolotowicz, Karl J.; Cashman, John R.; Reed, John C.; Roth, Gregory P. Journal of Medicinal Chemistry, 2010 , vol. 53, # 12 p. 4793 - 4797
  • Route3
    • null|null
      75-36-5
    • ~%
    • In-stock
      1-(3-(tert-Butyl)phenyl)ethanone|CS-W021209
      6136-71-6

    References

    • Brown; Marino Journal of the American Chemical Society, 1959 , vol. 81, p. 5611,5612

Safety Information

Download SDS
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-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   17.07
  • LogP   3.1867
  • H_Acceptors   1
  • H_Donors   0
  • Rotatable_Bonds   1

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