Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+
SMILES CCOC(=O)/C=C/C(=O)OCC
InChI Key IEPRKVQEAMIZSS-AATRIKPKSA-N
Molecular Formula C8H12O4
Exact Mass 172.178 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IEPRKVQEAMIZSS-AATRIKPKSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/IEPRKVQEAMIZSS-AATRIKPKSA-N/CHMO0000595
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-07
Related Molecule
  • diethyl (E)-but-2-enedioate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:87388 chebi
    CHEMBL3187857 chembl
    42602 surechembl
    638144 pubchem
    5WBU5A3E8A fdasrs
    PD158270 probes_and_drugs
    CIGLAG CCDC
    Molport-003-934-342 molport
    The data in this table is sourced from UniChem at EBI.