Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
SMILES OCCCCCCO
InChI Key XXMIOPMDWAUFGU-UHFFFAOYSA-N
Molecular Formula C6H14O2
Exact Mass 118.174 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XXMIOPMDWAUFGU-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/XXMIOPMDWAUFGU-UHFFFAOYSA-N/CHMO0000595
Version
Author Jana Barylko
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-07
Related Molecule
  • hexane-1,6-diol
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : JBA-CCP-3742

    Date : 20240604

    Start time : 0.50 h

    Label : JBA-12

    ID : 119369

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Title : JBA-CCP-3742

    Date : 20240603

    Start time : 22.43 h

    Label : JBA-12

    ID : 119369

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Data-Source Molecule ID Data-Source
    DB02210 drugbank
    CHEBI:43078 chebi
    HEZ rcsb_pdb
    CHEMBL458616 chembl
    15343 surechembl
    12374 pubchem
    PD008131 probes_and_drugs
    FECCOF CCDC
    29252 brenda
    49110 brenda
    HEZ - Ideal conformer pdbe
    ZIA319275I fdasrs
    Molport-001-012-388 molport
    The data in this table is sourced from UniChem at EBI.