Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C11H14O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
SMILES O=C(c1ccccc1)OOC(C)(C)C
InChI Key GJBRNHKUVLOCEB-UHFFFAOYSA-N
Molecular Formula C11H14O3
Exact Mass 194.227 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GJBRNHKUVLOCEB-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/GJBRNHKUVLOCEB-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-12-01
Related Molecule
  • tert-butyl benzenecarboperoxoate
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : SG-CP-3672

    date : 20231127

    starting time : 13.12 h

    label : CCP-3502

    id : 285733

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    title : SG-3672

    date : 20231127

    starting time : 13.05 h

    label : CCP-3502

    id : 285733

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEMBL1328092 chembl
    22820 surechembl
    11966 pubchem
    54E39145KT fdasrs
    Molport-003-926-913 molport
    The data in this table is sourced from UniChem at EBI.