Dataset

623-70-1[hmbc.dx]

623-70-1

Chemical Information

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

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p10.s63.d306
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D306
Version
Author
Maintainer
Language english
MetadataPublished 2022-10-28T13:30:58.000000Z
Related Molecule
  • ethyl but-2-enoate
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['1H', '13C']

    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 : 48 scans

    nuclear magnetic resonance pulse sequence : hmbcgplpndqf

    Spectral Width : [9.38121720071376, 200]

    number of data points : [2048, 256] points

    relaxation time measurement : 3 seconds

    Data-Source Molecule ID Data-Source
    12191 PubChem
    30520840 eMolecules
    MCULE-1904771513 Mcule
    DTXSID8065119 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.