Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C12H12O5/c1-7(13)11-5-4-10(16-8(2)14)6-12(11)17-9(3)15/h4-6H,1-3H3
SMILES CC(=O)Oc1ccc(c(c1)OC(=O)C)C(=O)C
InChI Key FKSHOQTWUWCWTG-UHFFFAOYSA-N
Molecular Formula C12H12O5
Exact Mass 236.221 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FKSHOQTWUWCWTG-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/FKSHOQTWUWCWTG-UHFFFAOYSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-03-21
Related Molecule
  • (4-acetyl-3-acetyloxyphenyl) acetate
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    title : SG-V4093(5-15)

    date : 20240127

    starting time : 0.19 h

    label : SG-3501

    id : 292111

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    J821.621E Nikkaji
    DTXSID70408534 EPA CompTox Dashboard
    SCHEMBL11386187 SureChEMBL
    5122453 PubChem
    The data in this table is sourced from UniChem at EBI.