Dataset

Parasorbic acid[5]

This dataset contains NMR spectra obtained for the sample containing Parasorbic acid

Chemical Information

molecular Image
InChI InChI=1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h2,4-5H,3H2,1H3
SMILES CC1CC=CC(=O)O1
InChI Key DYNKRGCMLGUEMN-UHFFFAOYSA-N
Molecular Formula C6H8O2
Exact Mass 112.130 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p43.s1298.d5664
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D5664
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 2025-08-31T13:58:17.000000Z
Related Molecule
  • 2-methyl-2,3-dihydropyran-6-one
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent :

    acquisition nucleus :

    NMR spectrum by dimensionality :

    NMR probe :

    Temperature : K

    magnetic field strength : Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence :

    Spectral Width :

    number of data points : points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    15910294 PubChem: Thomson Pharma
    PD085641 ProbesDrugs
    SCHEMBL979332 SureChEMBL
    60002034 NMRShiftDB
    J79.447C Nikkaji
    HMDB0301801 Human Metabolome Database
    24869 PubChem
    The data in this table is sourced from UniChem at EBI.