Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C11H12O4/c1-7-4-10(14-8(2)12)6-11(5-7)15-9(3)13/h4-6H,1-3H3
SMILES CC(=O)Oc1cc(OC(=O)C)cc(c1)C
InChI Key KDOYCAADBINREP-UHFFFAOYSA-N
Molecular Formula C11H12O4
Exact Mass 208.211 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KDOYCAADBINREP-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/KDOYCAADBINREP-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-01-19
Related Molecule
  • (3-acetyloxy-5-methylphenyl) acetate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : SG-V4016 (1-6)

    Date : 20231108

    Start time : 8.25 h

    Label : SG-3402

    ID : 282257

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 512

    Instrument : spect

    Data-Source Molecule ID Data-Source
    SCHEMBL1701666 SureChEMBL
    13886888 PubChem
    ZINC000014590465 ZINC
    The data in this table is sourced from UniChem at EBI.