Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C9H10O/c1-7-4-3-5-8(2)9(7)6-10/h3-6H,1-2H3
SMILES O=Cc1c(C)cccc1C
InChI Key QOJQBWSZHCKOLL-UHFFFAOYSA-N
Molecular Formula C9H10O
Exact Mass 134.175 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/QOJQBWSZHCKOLL-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/QOJQBWSZHCKOLL-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-12-14
Related Molecule
  • 2,6-dimethylbenzaldehyde
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : CCP-3685

    Date : 20231214

    Start time : 9.00 h

    Label : CCP-3515

    ID : 287603

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Title : CCP-3685

    Date : 20231213

    Start time : 23.59 h

    Label : CCP-3515

    ID : 287603

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Data-Source Molecule ID Data-Source
    66979 surechembl
    583841 pubchem
    235947 brenda
    DTXSID40342693 comptox
    Molport-001-770-666 molport
    The data in this table is sourced from UniChem at EBI.