Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
SMILES O=Cc1cccc(c1)C
InChI Key OVWYEQOVUDKZNU-UHFFFAOYSA-N
Molecular Formula C8H8O
Exact Mass 120.149 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OVWYEQOVUDKZNU-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/OVWYEQOVUDKZNU-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-12-19
Related Molecule
  • 3-methylbenzaldehyde
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : CCP-3688

    date : 20231213

    starting time : 9.01 h

    label : CCP-3518

    id : 287606

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    title : CCP-3688

    date : 20231214

    starting time : 9.06 h

    label : CCP-3518

    id : 287606

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEBI:28476 chebi
    CHEMBL4475423 chembl
    29456572 surechembl
    65797 surechembl
    12105 pubchem
    OWH6650C4Y fdasrs
    PD157977 probes_and_drugs
    11138 brenda
    124431 brenda
    25820 brenda
    2710 brenda
    36483 brenda
    55795 brenda
    HMDB0029637 hmdb
    Molport-000-158-669 molport
    85649 bindingdb
    The data in this table is sourced from UniChem at EBI.