Biological Magnetic Resonance Data Bank

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

Graphical representations:


View large 3D structure

Molecular Formula: C3H4O

Natural Isotopic Abundance Mass: 56.06326

Mono-Isotopic Molecular Masses:

  • C12N14: 56.0262147505
  • C13N14: 59.0362792639
  • C12N15: 56.0262147505
  • C13N15: 59.0362792639

InChI string: InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2

PubChem Compound (CID): 7859
CAS Registry number: 107-19-7
Sigma-Aldrich: 81820_FLUKA
EPA DSSTox: 1883
ChEBI: CHEBI:28905
HSDB: 6054
ChemIDplus: 000107197
ChemSpider: 10629399
EINECS: 203-471-2
CCRIS: 6781
KEGG Compound ID: C05986
NMRShiftDB: 10016645
Beilstein Handbook Reference: 4-01-00-02214
ChemDB: 3969535
NCGC: NCGC00091559-01
DTP/NCI: 8804
NIST Chemistry WebBook: 1823644871
MMCD: cq_03368
MDL: MFCD00002912

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,