Dataset

Sorbic acid.hsqc

Chemical Information

molecular Image
InChI InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+
SMILES C/C=C/C=C/C(=O)O
InChI Key WSWCOQWTEOXDQX-MQQKCMAXSA-N
Molecular Formula C6H8O2
Exact Mass 112.130 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p43.s263.d1532
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D1532
Version
Author Christoph Selg, David Geißler, Prof. Dr. Dieter Sicker, Prof. Dr. Hans-Ullrich Siehl, Prof. Dr. Klaus-Peter Zeller, Prof. Dr. Stefan Berger
Maintainer
Language english
MetadataPublished 2023-12-24 22:12:17
Related Molecule
  • (2E,4E)-hexa-2,4-dienoic acid
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm CPTCI 1H-13C/15N/2H Z-GRD Z44908/0006

    Temperature : 298 K

    magnetic field strength : 16.444844184625595 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp

    Spectral Width : [7.96985908992056, 160.006540030838]

    number of data points : 6 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    CHEBI:38358 chebi
    LMFA01030100 lipidmaps
    CHEMBL250212 chembl
    1647 surechembl
    643460 pubchem
    X045WJ989B fdasrs
    PD014431 probes_and_drugs
    ZZZNWQ CCDC
    107760 brenda
    109028 brenda
    163867 brenda
    254082 brenda
    28087 brenda
    32413 brenda
    65921 brenda
    HMDB0029581 hmdb
    Molport-001-780-268 molport
    The data in this table is sourced from UniChem at EBI.