Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C11H14O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-8H,1-3H3
SMILES O=Cc1ccc(cc1)C(C)(C)C
InChI Key OTXINXDGSUFPNU-UHFFFAOYSA-N
Molecular Formula C11H14O
Exact Mass 162.228 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OTXINXDGSUFPNU-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/OTXINXDGSUFPNU-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-02-28
Related Molecule
  • 4-tert-butylbenzaldehyde
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : CCP-913

    date : 20250213

    starting time : 19.06 h

    label : CCP-877

    id : 138113

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    title : CCP-913

    date : 20250213

    starting time : 19.00 h

    label : CCP-877

    id : 138113

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEBI:232598 chebi
    CHEMBL242962 chembl
    43060 surechembl
    70324 pubchem
    QXF0QY8503 fdasrs
    207394 brenda
    74491 brenda
    Molport-000-871-190 molport
    85652 bindingdb
    The data in this table is sourced from UniChem at EBI.