Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

4-Acetoxy Benzoic Acid

4_Acetoxy_benzoic_acid synonyms


Graphical representations:


View large 3D structure

Molecular Formula: C9H8O4

Natural Isotopic Abundance Mass: 180.15742

Mono-Isotopic Molecular Masses:

  • C12N14: 180.0422587452
  • C13N14: 189.0724522854
  • C12N15: 180.0422587452
  • C13N15: 189.0724522854

InChI string: InChI=1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12)

USDA_NMR_database: 208

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,