Biological Magnetic Resonance Data Bank

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


Safrole synonyms


Graphical representations:


View large 3D structure

Molecular Formula: C10H10O2

Natural Isotopic Abundance Mass: 162.1852

Mono-Isotopic Molecular Masses:

  • C12N14: 162.06807956
  • C13N14: 172.10162794
  • C12N15: 162.06807956
  • C13N15: 172.10162794

InChI string: InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

IUPAC: 5-prop-2-enyl-1,3-benzodioxole

PubChem Compound (CID): 5144

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,