Biological Magnetic Resonance Data Bank

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

Graphical representations:

Propionic acid image

View large 3D structure

Molecular Formula: C3 H6 O2

Natural Isotopic Abundance Mass: 74.0785400000

Mono-Isotopic Molecular Masses:

  • C12N14: 74.0367794368
  • C13N14: 77.0468439502
  • C12N15: 74.0367794368
  • C13N15: 77.0468439502

InChI String: InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)

isomeric and canonical SMILES: CCC(=O)O

propanoic acid

IUPAC traditional: IUPAC cas: IUPAC openeye
propionic acid

PubChem Substance (SID):   85165002   149548   3463
PubChem Compound (CID):   1032
KEGG: Compound ID   C00163
CAS Registry IDs:   557-28-8   79-09-4
PDB Chemical Component   PPI
Miscellaneous Databases and IDs:   CHEBI 30768   FEMA No. 2924   FEMA Number 2924   Beilstein Handbook Reference 4-02-00-00695   HSDB 1192   EINECS 201-176-3   CCRIS 6096

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,