Biological Magnetic Resonance Data Bank

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

Precocene 1

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Molecular Formula: C12H14O2

Natural Isotopic Abundance Mass: 190.23836

Mono-Isotopic Molecular Masses:

  • C12N14: 190.0993796936
  • C13N14: 202.1396377472
  • C12N15: 190.0993796936
  • C13N15: 202.1396377472

InChI string: InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3

PubChem Compound (CID): 28619
CAS Registry number: 17598-02-6
MMCD: cq_05693
CAS Registry number: 17598-02-6
EINECS: 241-566-0
KEGG Compound ID: C09017
Beilstein Handbook Reference: 5-17-04-00270
ChemIDplus: 017598026
NIST Chemistry WebBook: 3313435025
NIST: 3313435025

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,