Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
SMILES CCCCC(CO)CC
InChI Key YIWUKEYIRIRTPP-UHFFFAOYSA-N
Molecular Formula C8H18O
Exact Mass 130.228 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/YIWUKEYIRIRTPP-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/YIWUKEYIRIRTPP-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-21
Related Molecule
  • 2-ethylhexan-1-ol
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2025-11-18

    starting time : 18:59:28 UTC

    creator : Simone Gräßle

    label : CCP-3765

    id : 396217

    Solvent : CDCl3

    temperature : 298.001354545586 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    date : 2025-11-18

    starting time : 18:51:14 UTC

    creator : Simone Gräßle

    label : CCP-3765

    id : 396217

    Solvent : DMSO

    temperature : 297.999558002491 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    CHEBI:16011 chebi
    LMFA05000703 lipidmaps
    CHEMBL31637 chembl
    16324 surechembl
    7720 pubchem
    XZV7TAA77P fdasrs
    CACLEB CCDC
    29381 brenda
    HMDB0031231 hmdb
    Molport-001-787-201 molport
    The data in this table is sourced from UniChem at EBI.