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Methyl 2,4-dioxo-6-phenylcyclohexane-1-carboxylate

  • CAS No. 80035-52-5

  • Cat. No. CS-0317161
  • Purity95+%
  • MDL No.None

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

Methyl 2,4-dioxo-6-phenylcyclohexane-1-carboxylate|CS-0317161

Structure of 80035-52-5

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General Information

  • CAS No. 80035-52-5
  • Cat. No. CS-0317161
  • Purity 95+%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₄H₁₄O₄
  • Molecular Weight 246.26
  • Synonym(s) Methyl 2,4-dioxo-6-phenylcyclohexanecarboxylate
  • SMILES COC(=O)C1C(CC(=O)CC1=O)C2=CC=CC=C2

Synthesis

  • Route1

    References

    • Hu, Hongjuan; Harrison, Tyler J.; Wilson, Peter D. Journal of Organic Chemistry, 2004 , vol. 69, # 11 p. 3782 - 3786
  • Route2
    • Benzylideneacetone Warfarin Impurity|CS-0229511
      122-57-6
    • null|null
      105-53-3
    • ~36%
    • Methyl 2,4-dioxo-6-phenylcyclohexane-1-carboxylate|CS-0317161
      80035-52-5

    References

    • Piskov, V. B.; Kasperovich, V. P. Journal of Organic Chemistry USSR (English Translation), 1985 , vol. 21, # 6 p. 1088 - 1095 Zhurnal Organicheskoi Khimii, 1985 , vol. 21, # 6 p. 1195 - 1203
  • Route3

    References

    • Vorlaender Justus Liebigs Annalen der Chemie, 1897 , vol. 294, p. 284 Chemische Berichte, 1894 , vol. 27, p. 2056

Safety Information

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GHS Pictogram : N/A
GHS No : N/A
Signal Word : N/A
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : N/A
Precautionary Statements : N/A

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Computational Chemistry Data

  • TPSA   60.44
  • LogP   1.4914
  • H_Acceptors   4
  • H_Donors   0
  • Rotatable_Bonds   2

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