Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H9I/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3
SMILES Cc1cc(C)cc(c1)I
InChI Key ZLMKEENUYIUKKC-UHFFFAOYSA-N
Molecular Formula C8H9I
Exact Mass 232.062 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZLMKEENUYIUKKC-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/ZLMKEENUYIUKKC-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-05-16
Related Molecule
  • 1-iodo-3,5-dimethylbenzene
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2025-05-15

    Start time : 07:09:46 UTC

    Creator : Simone Gräßle

    Label : CCP-3702

    ID : 368293

    Solvent : DMSO

    Temperature : 298.000605985963 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Date : 2025-05-15

    Start time : 02:17:47 UTC

    Creator : Simone Gräßle

    Label : CCP-3702

    ID : 368293

    Solvent : CDCl3

    Temperature : 297.999528060106 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    79108 surechembl
    140924 pubchem
    CEMMOA CCDC
    Molport-000-156-518 molport
    The data in this table is sourced from UniChem at EBI.