Biological Magnetic Resonance Data Bank

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

Propiolic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C3H2O2

Natural Isotopic Abundance Mass: 70.04678

Mono-Isotopic Molecular Masses:

  • C12N14: 70.0054793084
  • C13N14: 73.0155438218
  • C12N15: 70.0054793084
  • C13N15: 73.0155438218

InChI string: InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)

PubChem Compound (CID): 10110
CAS Registry number: cq_00545
MMCD: cq_00545
kegg: C00804
CAS Registry number: 471-25-0
Sigma-Aldrich: P51400_ALDRICH
ChemIDplus: 000471250
EINECS: 207-437-8
KEGG Compound ID: C00804
NIST Chemistry WebBook: 2908099439
NIST: 2908099439

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,