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CS-W001157 4
Total: USD 88.00

7ACC1

  • CAS No. 50995-74-9

  • Cat. No. CS-3434
  • Purity≥98%
  • MDL No.MFCD00068721

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

7ACC1|CS-3434

Structure of 50995-74-9

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General Information

  • CAS No. 50995-74-9
  • Cat. No. CS-3434
  • Purity ≥98%
  • MDL No. MFCD00068721
  • Storage 4°C, protect from light
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₄H₁₅NO₄
  • Molecular Weight 261.27
  • Synonym(s) DEAC; Coumarin D 1421; D 1421
  • SMILES O=C(C1=CC2=CC=C(N(CC)CC)C=C2OC1=O)O

Description

2-Ethylhexanoic acid is one of the di(2-ethylhexyl)phthalate (DEHP) metabolites.2-Ethylhexanoic acid has been used as a reference standard for the determination of 2-ethylhexanoic acid in human urine by gas chromatographymass spectrometry (GC-MS) in selected ion monitoring (SIM) mode. It may be used as a reference standard for the analysis of 2-ethylhexanoic acid in grape musts and skins as aroma compounds released by fast acid hydrolysis of flavor precursors by GC-MS technique and in Thai soy sauce by dynamic headspace (DHS) sampling, direct solvent extraction (DSE) and vacuum simultaneous steam distillationsolvent extraction (VSDE) combined with GC-MS.

Synthesis

  • Route1

    References

    • Wells, Geoffrey; Suggitt, Marie; Coffils, Marissa; Baig, Mirza A.H.; Howard, Philip W.; Loadman, Paul M.; Hartley, John A.; Jenkins, Terence C.; Thurston, David E. Bioorganic and Medicinal Chemistry Letters, 2008 , vol. 18, # 6 p. 2147 - 2151
  • Route2

    References

    • Maldonado-Dominguez, Mauricio; Arcos-Ramos, Rafael; Romero, Margarita; Flores-Perez, Blas; Farfan, Norberto; Santillan, Rosa; Lacroix, Pascal G.; Malfant, Isabelle New Journal of Chemistry, 2014 , vol. 38, # 1 p. 260 - 268
  • Route3
    • In-stock
      4-(Diethylamino)salicylaldehyde|CS-W010682
      17754-90-4
    • null|null
      105-53-3
    • ~87%
    • In-stock
      7ACC1|CS-3434
      50995-74-9

    References

    • Yin, Qin; Huang, Chusen; Zhang, Chao; Zhu, Weiping; Xu, Yufang; Qian, Xuhong; Yang, Yi Organic and Biomolecular Chemistry, 2013 , vol. 11, # 43 p. 7566 - 7573

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

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Computational Chemistry Data

  • TPSA   70.75
  • LogP   2.3374
  • H_Acceptors   4
  • H_Donors   1
  • Rotatable_Bonds   4

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