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
    CB4160863 ChemicalBook
    49110 Brenda
    29252 Brenda
    20097248 NMRShiftDB
    12374 PubChem
    SCHEMBL15343 SureChEMBL
    43078 ChEBI
    PD008131 ProbesDrugs
    ZIA319275I FDA SRS
    140434-69-1 ACToR
    15170579 PubChem: Thomson Pharma
    629-11-8 ACToR
    490866 eMolecules
    MCULE-8817570517 Mcule
    DTXSID1027265 EPA CompTox Dashboard
    ZINC000001555566 ZINC
    J6.886A Nikkaji
    FECCOF CCDC
    HEXANEDIOL rxnorm
    DB02210 DrugBank
    CHEMBL458616 ChEMBL
    HEZ PDBe
    The data in this table is sourced from UniChem at EBI.