Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
SMILES CCC(=O)C
InChI Key ZWEHNKRNPOVVGH-UHFFFAOYSA-N
Molecular Formula C4H8O
Exact Mass 72.106 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZWEHNKRNPOVVGH-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/ZWEHNKRNPOVVGH-UHFFFAOYSA-N/CHMO0000595
Version
Author Jana Barylko
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-07
Related Molecule
  • butan-2-one
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:28398 chebi
    LMFA12000043 lipidmaps
    CHEMBL15849 chembl
    11170783 surechembl
    1310 surechembl
    1510153 surechembl
    6569 pubchem
    6PT9KLV9IO fdasrs
    PD160312 probes_and_drugs
    108277 brenda
    1171 brenda
    183127 brenda
    183152 brenda
    20677 brenda
    260264 brenda
    3330 brenda
    3620 brenda
    44416 brenda
    HMDB0000474 hmdb
    The data in this table is sourced from UniChem at EBI.