Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C 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/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/OTXINXDGSUFPNU-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-02-28
Related Molecule
  • 4-tert-butylbenzaldehyde
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : CCP-913

    Date : 20250214

    Start time : 22.50 h

    Label : CCP-877

    ID : 138113

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 512

    Instrument : spect

    Title : CCP-913

    Date : 20250213

    Start time : 19.41 h

    Label : CCP-877

    ID : 138113

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 512

    Instrument : spect

    Data-Source Molecule ID Data-Source
    CHEBI:232598 chebi
    CHEMBL242962 chembl
    43060 surechembl
    70324 pubchem
    QXF0QY8503 fdasrs
    207394 brenda
    74491 brenda
    180645 bindingdb
    Molport-000-871-190 molport
    The data in this table is sourced from UniChem at EBI.