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

4-Acetoxy benzoic acid


Graphical representations:

4-Acetoxy benzoic acid image

View large 3D structure

Molecular Formula: C9 H8 O4

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)

Canonical and Isomeric SMILES: CC(=O)OC1=CC=C(C=C1)C(O)=O

4-Acetoxy benzoic acid

PubChem Substance (SID):   111678009
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 208
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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,