Dataset

Jena_623-70-1_light[4]

Jena_623-70-1_light

Chemical Information

molecular Image
InChI InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+
SMILES C/C=C/C(=O)OCC
InChI Key ZFDIRQKJPRINOQ-HWKANZROSA-N
Molecular Formula C6H10O2
Exact Mass 114.140 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p15.s82.d486
License URL
Source https://nmrxiv.org/D486
Version
Author Nils Schloerer
Maintainer
Language english
MetadataPublished 2022-11-11T07:50:07.000000Z
Related Molecule
  • ethyl (E)-but-2-enoate
    • Field Value
    Measurement Technique noesy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H', '1H']

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm TBI 1H/31P/D-BB Z-GRD Z8704/0003

    Temperature : 298 K

    magnetic field strength : 14.096654402599738 Tesla

    number of scans : 16 scans

    nuclear magnetic resonance pulse sequence : noesygpph

    Spectral Width : [9.38121720071376, 9.38121758182571]

    number of data points : 39 points

    relaxation time measurement : 4 seconds

    Data-Source Molecule ID Data-Source
    ZINC000001680395 ZINC
    DTXSID5057591 EPA CompTox Dashboard
    173393 ChEBI
    CB2241197 ChemicalBook
    J43.537F Nikkaji
    CHEMBL3273403 ChEMBL
    J161.352I Nikkaji
    CB5241198 ChemicalBook
    481582 eMolecules
    99YUC7A1X1 FDA SRS
    623-70-1 ACToR
    16901602 PubChem: Thomson Pharma
    10544-63-5 ACToR
    429065 PubChem
    SCHEMBL24483 SureChEMBL
    10015845 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.