Dataset

nuclear magnetic resonance spectroscopy (NMR)

dataset for nuclear magnetic resonance spectroscopy (NMR)

Chemical Information

molecular Image
InChI InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
SMILES COc1ccc(cc1)C=O
InChI Key ZRSNZINYAWTAHE-UHFFFAOYSA-N
Molecular Formula C8H8O2
Exact Mass 136.148 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZRSNZINYAWTAHE-UHFFFAOYSA-N/CHMO0000591
License URL
Source https://www.chemotion-repository.net/inchikey/ZRSNZINYAWTAHE-UHFFFAOYSA-N/CHMO0000591
Version
Author Eckhard Thines
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-11
Related Molecule
  • 4-methoxybenzaldehyde
    • Field Value
    Measurement Technique nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:28235 chebi
    CHEMBL161598 chembl
    1100 surechembl
    31244 pubchem
    9PA5V6656V fdasrs
    PD000895 probes_and_drugs
    YADJIY CCDC
    1016 brenda
    124483 brenda
    137028 brenda
    137101 brenda
    14732 brenda
    2471 brenda
    4039 brenda
    55802 brenda
    8164 brenda
    HMDB0029686 hmdb
    Molport-000-871-198 molport
    50139370 bindingdb
    The data in this table is sourced from UniChem at EBI.