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6,6-Dimethyl-4-oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylic acid

  • CAS No. 121625-78-3

  • Cat. No. CS-0279252
  • Molecule weight208.21
  • Purity≥98%
  • MDL No.None

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

6,6-Dimethyl-4-oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylic acid|CS-0279252

Structure of 121625-78-3

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General Information

  • CAS No. 121625-78-3
  • Cat. No. CS-0279252
  • Purity ≥98%
  • MDL No. None
  • Storage Sealed in dry,2-8℃
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₁H₁₂O₄
  • Molecular Weight 208.21
  • Synonym(s) 6,6-Dimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-3-carboxylic acid
  • SMILES CC1(C)CC(=O)C2=C(C1)OC=C2C(=O)O

Synthesis

  • Route1

    References

    • NOVARTIS AG Patent: WO2008/101905 A1, 2008 ; Location in patent: Page/Page column 20-21 ; WO 2008/101905 A1
  • Route2
    • null|null
      70-23-5
    • null|null
      3471-13-4
    • ~%
    • 6,6-Dimethyl-4-oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylic acid|CS-0279252
      121625-78-3

    References

    • Nagarajan, Kuppuswamy; Talwalker, Purnachard K.; Goud, A. Nagana; Shah, Rashmi K.; Shenoy, Sharada J.; Desai, Narasimha D. Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1988 , vol. 27, # 1-12 p. 1113 - 1123

Safety Information

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Packing Group : N/A
Hazard Statements : N/A
Precautionary Statements : N/A

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Computational Chemistry Data

  • TPSA   67.51
  • LogP   2.1329
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   1

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