BMRB

Biological Magnetic Resonance Data Bank


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

Graphical representations:

Propiolic acid image

View large 3D structure

Molecular Formula: C3 H2 O2

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)

Canonical and Isomeric SMILES: C#CC(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
prop-2-ynoic acid

PUBCHEM iupac TRADITIONAL NAME
propiolic acid

PUBCHEM iupac CAS NAME
2-propynoic acid

PubChem Substance (SID):   153346   24898598   10523614
PubChem Compound (CID):   10110
KEGG: Compound ID   C00804
CAS Registry IDs:   471-25-0
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS cq_00545   MMCD cq_00545   kegg C00804   Sigma-Aldrich P51400_ALDRICH   ChemIDplus 000471250   EINECS 207-437-8   NIST Chemistry WebBook 2908099439   NIST 2908099439

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, https://www.nature.com/articles/sdata201773