Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H 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/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/XXMIOPMDWAUFGU-UHFFFAOYSA-N/CHMO0000593
Version
Author Jana Barylko
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-07
Related Molecule
  • hexane-1,6-diol
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : JBA-CCP-3742

    date : 20240603

    starting time : 17.38 h

    label : JBA-12

    id : 119369

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    title : JBA-CCP-3742

    date : 20240603

    starting time : 17.24 h

    label : JBA-12

    id : 119369

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    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
    ZIA319275I fdasrs
    Molport-001-012-388 molport
    The data in this table is sourced from UniChem at EBI.