Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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4-Acetoxy Benzaldehyde

4_Acetoxy_benzaldehyde synonyms


Graphical representations:


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Molecular Formula: C9H8O3

Natural Isotopic Abundance Mass: 164.15802

Mono-Isotopic Molecular Masses:

  • C12N14: 164.0473441231
  • C13N14: 173.0775376633
  • C12N15: 164.0473441231
  • C13N15: 173.0775376633

InChI string: InChI=1S/C9H8O3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3

USDA_NMR_database: 207

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,