Biological Magnetic Resonance Data Bank

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

Acetic Acid

Graphical representations:


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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=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H

IUPAC: acetic acid

PubChem Compound (CID): 176
KEGG Compound ID: C00033
CAS Registry number: 64-19-7 77671-22-8
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.

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,