Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C4H4O2/c1-3-4(5)6-2/h1H,2H3
SMILES COC(=O)C#C
InChI Key IMAKHNTVDGLIRY-UHFFFAOYSA-N
Molecular Formula C4H4O2
Exact Mass 84.073 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IMAKHNTVDGLIRY-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/IMAKHNTVDGLIRY-UHFFFAOYSA-N/CHMO0000595
Version
Author Jana Barylko
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-07-17
Related Molecule
  • methyl prop-2-ynoate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : JBA-CCP-1023

    Date : 20240208

    Start time : 3.09 h

    Label : JBA-2

    ID : 118706

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Title : JBA-CCP-1023

    Date : 20240208

    Start time : 2.03 h

    Label : JBA-2

    ID : 118706

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Data-Source Molecule ID Data-Source
    CHEMBL4086262 chembl
    4683308 surechembl
    534 surechembl
    7134389 surechembl
    13536 pubchem
    T88NXO102K fdasrs
    Molport-000-146-149 molport
    The data in this table is sourced from UniChem at EBI.