Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C10H12O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-6H,1-3H3
SMILES O=Cc1c(C)cc(cc1C)C
InChI Key HIKRJHFHGKZKRI-UHFFFAOYSA-N
Molecular Formula C10H12O
Exact Mass 148.202 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HIKRJHFHGKZKRI-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/HIKRJHFHGKZKRI-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-12-15
Related Molecule
  • 2,4,6-trimethylbenzaldehyde
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : CCP-3687

    date : 20231214

    starting time : 13.09 h

    label : CCP-3517

    id : 287605

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    title : CCP-3687

    date : 20231213

    starting time : 9.46 h

    label : CCP-3517

    id : 287605

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    10254 PubChem
    20044497 NMRShiftDB
    HY-W017469 MedChemExpress
    MCULE-1095029386 Mcule
    J113.341A Nikkaji
    MESPCL CCDC
    ZINC000001651948 ZINC
    DTXSID5052125 EPA CompTox Dashboard
    CHEMBL3560744 ChEMBL
    4W00MG84DR FDA SRS
    CB1279973 ChemicalBook
    HMDB0032016 Human Metabolome Database
    15219202 PubChem: Thomson Pharma
    525984 eMolecules
    SCHEMBL79252 SureChEMBL
    487-68-3 ACToR
    195893 ChEBI
    PD158346 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.