Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H 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/CHMO0000593.1
License URL
Source https://www.chemotion-repository.net/inchikey/KDOYCAADBINREP-UHFFFAOYSA-N/CHMO0000593.1
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-01-19
Related Molecule
  • (3-acetyloxy-5-methylphenyl) acetate
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : SG-V4013(18-26)

    date : 20231103

    starting time : 14.39 h

    label : SG-3395

    id : 281361

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    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.