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/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3
SMILES O=Cc1ccccc1C
InChI Key BTFQKIATRPGRBS-UHFFFAOYSA-N
Molecular Formula C8H8O
Exact Mass 120.149 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BTFQKIATRPGRBS-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/BTFQKIATRPGRBS-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-02-20
Related Molecule
  • 2-methylbenzaldehyde
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : CCP-3709

    date : 20240206

    starting time : 16.37 h

    label : CCP-3539

    id : 294254

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    title : CCP-3709

    date : 20240206

    starting time : 16.54 h

    label : CCP-3539

    id : 294254

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEBI:27434 chebi
    CHEMBL1487138 chembl
    29459723 surechembl
    58273 surechembl
    10722 pubchem
    Q7E5H6W6BG fdasrs
    PD158442 probes_and_drugs
    120832 brenda
    124473 brenda
    13209 brenda
    152473 brenda
    24508 brenda
    3593 brenda
    55804 brenda
    61232 brenda
    HMDB0029636 hmdb
    Molport-000-871-244 molport
    85648 bindingdb
    The data in this table is sourced from UniChem at EBI.