Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H9NO/c1-6-4-3-5-8(9-6)7(2)10/h3-5H,1-2H3
SMILES Cc1cccc(n1)C(=O)C
InChI Key FPQMUQPPAYCAME-UHFFFAOYSA-N
Molecular Formula C8H9NO
Exact Mass 135.163 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FPQMUQPPAYCAME-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/FPQMUQPPAYCAME-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-01-30
Related Molecule
  • 1-(6-methylpyridin-2-yl)ethanone
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : CCP-3815

    date : 20250128

    starting time : 14.59 h

    label : CCP-3633

    id : 341691

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    title : CCP-3815

    date : 20250128

    starting time : 15.14 h

    label : CCP-3633

    id : 341691

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    CHEBI:179151 chebi
    247491 surechembl
    29590328 surechembl
    138872 pubchem
    AWB2JUD65K fdasrs
    HMDB0037072 hmdb
    DTXSID90219528 comptox
    Molport-003-984-430 molport
    The data in this table is sourced from UniChem at EBI.