Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C12H12O5/c1-7(13)12-10(16-8(2)14)5-4-6-11(12)17-9(3)15/h4-6H,1-3H3
SMILES CC(=O)c1c(cccc1OC(=O)C)OC(=O)C
InChI Key BQSKGNHSFVZDGZ-UHFFFAOYSA-N
Molecular Formula C12H12O5
Exact Mass 236.221 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BQSKGNHSFVZDGZ-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/BQSKGNHSFVZDGZ-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-03-21
Related Molecule
  • (2-acetyl-3-acetyloxyphenyl) acetate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : SG-V4086 (4-10)

    Date : 20240124

    Start time : 22.06 h

    Label : SG-3494

    ID : 291735

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Data-Source Molecule ID Data-Source
    14938347 PubChem
    SCHEMBL11386633 SureChEMBL
    DTXSID70565752 EPA CompTox Dashboard
    J1.683.089E Nikkaji
    The data in this table is sourced from UniChem at EBI.