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:

Acetic acid image

View large 3D structure

Molecular Formula: C2 H4 O2

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)

isomeric and canonical SMILES: CC(=O)O

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye
acetic acid

IUPAC systematic
ethanoic acid

PubChem Substance (SID):   85165011   149048   3335
PubChem Compound (CID):   176
KEGG: Compound ID   C00033
CAS Registry IDs:   64-19-7   77671-22-8
PDB Chemical Component   ACT   ACY
Miscellaneous Databases and IDs:   CHEBI 30089   NSC 132953   Beilstein Handbook Reference 4-02-00-00094   CCRIS 5952   FEMA No. 2006   EINECS 200-580-7   FEMA Number 2006   HSDB 40

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,