Dataset

1H--1H correlation spectroscopy (1H-1H COSY)

dataset for 1H--1H correlation spectroscopy (1H-1H COSY)

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/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/IEPRKVQEAMIZSS-AATRIKPKSA-N/CHMO0001150
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-07
Related Molecule
  • diethyl (E)-but-2-enedioate
    • Field Value
    Measurement Technique 1H–1H correlation spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    87388 ChEBI
    CHEMBL3187857 ChEMBL
    J43.455H Nikkaji
    J520.492E Nikkaji
    CIGLAG CCDC
    HY-W010056 MedChemExpress
    DTXSID7027253 EPA CompTox Dashboard
    ZINC000003860363 ZINC
    MTBLC87388 Metabolights
    CB6220839 ChemicalBook
    CB5772427 ChemicalBook
    10016870 NMRShiftDB
    SCHEMBL42602 SureChEMBL
    638144 PubChem
    PD158270 ProbesDrugs
    15237840 PubChem: Thomson Pharma
    141-05-9 ACToR
    623-91-6 ACToR
    5WBU5A3E8A FDA SRS
    513597 eMolecules
    The data in this table is sourced from UniChem at EBI.