Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

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/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/HIKRJHFHGKZKRI-UHFFFAOYSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-12-15
Related Molecule
  • 2,4,6-trimethylbenzaldehyde
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    title : CCP-3687

    date : 20231213

    starting time : 10.18 h

    label : CCP-3517

    id : 287605

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEBI:195893 chebi
    CHEMBL3560744 chembl
    79252 surechembl
    10254 pubchem
    4W00MG84DR fdasrs
    PD158346 probes_and_drugs
    MESPCL CCDC
    HMDB0032016 hmdb
    Molport-001-780-135 molport
    The data in this table is sourced from UniChem at EBI.