Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C4H9NO2/c1-4(6)5(2)7-3/h1-3H3
SMILES CON(C(=O)C)C
InChI Key OYVXVLSZQHSNDK-UHFFFAOYSA-N
Exact Mass 103.120 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OYVXVLSZQHSNDK-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/OYVXVLSZQHSNDK-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-22
Related Molecule
  • N-methoxy-N-methylacetamide
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2025-11-18

    starting time : 18:41:39 UTC

    creator : Simone Gräßle

    label : CCP-3767

    id : 396245

    Solvent : DMSO

    temperature : 297.999228636257 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    date : 2025-11-18

    starting time : 16:50:06 UTC

    creator : Simone Gräßle

    label : CCP-3767

    id : 396245

    Solvent : CDCl3

    temperature : 297.999198693872 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    218587 surechembl
    537505 pubchem
    DTXSID10336948 comptox
    Molport-000-156-812 molport
    The data in this table is sourced from UniChem at EBI.