Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C6H8O3/c1-5(7)3-4-6(8)9-2/h3-4H,1-2H3/b4-3+
SMILES COC(=O)/C=C/C(=O)C
InChI Key GLVNZYODMKSEPS-ONEGZZNKSA-N
Molecular Formula C6H8O3
Exact Mass 128.126 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GLVNZYODMKSEPS-ONEGZZNKSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/GLVNZYODMKSEPS-ONEGZZNKSA-N/CHMO0000595
Version
Author Lena J. Daumann
Maintainer Chemotion Repository
Language english
MetadataPublished 2022-11-02
Related Molecule
  • methyl (E)-4-oxopent-2-enoate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL4565546 chembl
    1413207 surechembl
    5363720 pubchem
    DTXSID401020437 comptox
    Molport-029-645-442 molport
    The data in this table is sourced from UniChem at EBI.