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CS-W001157 4
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3,3-Dimethylcyclohexanone

  • CAS No. 2979-19-3

  • Cat. No. CS-0010863
  • Purity≥98%
  • MDL No.MFCD00040178

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

3,3-Dimethylcyclohexanone|CS-0010863

Structure of 2979-19-3

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General Information

  • CAS No. 2979-19-3
  • Cat. No. CS-0010863
  • Purity ≥98%
  • MDL No. MFCD00040178
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₁₄O
  • Molecular Weight 126.20
  • Synonym(s) None
  • SMILES O=C1CCCC(C)(C)C1

Description

3,3-Dimethylcyclohexanone features a sterically hindered ketone group within a cyclohexanone ring, enhancing its stability and resistance to nucleophilic attack. This structural rigidity facilitates selective transformations in synthetic routes, particularly in asymmetric synthesis and ring-functionalization strategies.

Application

3,3-Dimethylcyclohexanone serves as a valuable building block in synthetic organic chemistry, offering enhanced steric hindrance at the carbonyl-bearing carbon. Its stability under standard reaction conditions facilitates use in nucleophilic additions, reductive amination, and enolate-mediated transformations. The gem-dimethyl substitution improves bench stability and simplifies purification, making it well-suited for iterative synthesis of complex cyclic frameworks and pharmaceutical intermediates.

Synthesis

  • Route1

    References

    • DSM IP Assets B.V. Patent: EP2128118 A1, 2009 ; Location in patent: Page/Page column 7-8 ;
  • Route2

    References

    • Bulletin des Societes Chimiques Belges, , vol. 40, p. 673,674, 678
  • Route3
    • In-stock
      3-Methyl-2-cyclohexen-1-one|CS-0128362
      1193-18-6
    • null|null
      75-16-1
    • ~92%
    • In-stock
      3,3-Dimethylcyclohexanone|CS-0010863
      2979-19-3

    References

    • ALMIRALL PRODESFARMA, S.A. Patent: WO2007/17078 A1, 2007 ; Location in patent: Page/Page column 23-24 ;

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS02,GHS05
Signal Word : Danger
UN#: 1993
Class : 3
Packing Group : Ⅲ
Hazard Statements : H226-H318
Precautionary Statements : P210-P233-P240-P241-P242-P243-P280-P370+P378-P501

Quality Control

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Computational Chemistry Data

  • TPSA   17.07
  • LogP   2.1557
  • H_Acceptors   1
  • H_Donors   0
  • Rotatable_Bonds   0

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