Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Acetic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C2H4O2

Natural Isotopic Abundance Mass: 60.0519600000

Mono-Isotopic Molecular Masses:

  • C12N14: 60.0211293726
  • C13N14: 62.0278390482
  • C12N15: 60.0211293726
  • C13N15: 62.0278390482

InChI string: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

IUPAC: acetic acid

NSC: 132953
PubChem Compound (CID): 176
KEGG Compound ID: C00033
CAS Registry number: 64-19-7 77671-22-8
ChEBI: 30089
Beilstein Handbook Reference: 4-02-00-00094
CCRIS: 5952
FEMA No.: 2006
EINECS: 200-580-7
FEMA Number: 2006
HSDB: 40
PDB Compound ID: ACT ACY

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,