Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C5H9NO2/c7-3-4-1-2-5(8)6-4/h4,7H,1-3H2,(H,6,8)
SMILES OCC1CCC(=O)N1
InChI Key HOBJEFOCIRXQKH-UHFFFAOYSA-N
Molecular Formula C5H9NO2
Exact Mass 115.130 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HOBJEFOCIRXQKH-UHFFFAOYSA-N/NMR/1H/MeOD/300.1
License URL
Source https://www.chemotion-repository.net/inchikey/HOBJEFOCIRXQKH-UHFFFAOYSA-N/NMR/1H/MeOD/300.1
Version
Author Steven Susanto
Maintainer Chemotion Repository
Language english
MetadataPublished 2015-10-30
Related Molecule
  • 5-(hydroxymethyl)pyrrolidin-2-one
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB61459061 ChemicalBook
    HMDB0246731 Human Metabolome Database
    DTXSID10339752 EPA CompTox Dashboard
    J1.428.142H Nikkaji
    20037733 NMRShiftDB
    558359 PubChem
    4361853 eMolecules
    50127730 PubChem: Thomson Pharma
    SCHEMBL210598 SureChEMBL
    MCULE-1498000761 Mcule
    The data in this table is sourced from UniChem at EBI.