Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C 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/CHMO0000595.1
License URL
Source https://www.chemotion-repository.net/inchikey/ZRSNZINYAWTAHE-UHFFFAOYSA-N/CHMO0000595.1
Version
Author Eckhard Thines
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-11
Related Molecule
  • 4-methoxybenzaldehyde
    • Field Value
    Measurement Technique 13C 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
    50206453 bindingdb
    50256218 bindingdb
    50328393 bindingdb
    50328404 bindingdb
    50828797 bindingdb
    50830088 bindingdb
    Molport-000-871-198 molport
    The data in this table is sourced from UniChem at EBI.