Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C9H10O3/c1-6-3-8(11)5-9(4-6)12-7(2)10/h3-5,11H,1-2H3
SMILES CC(=O)Oc1cc(C)cc(c1)O
InChI Key WNNFOAQKFKIJQP-UHFFFAOYSA-N
Molecular Formula C9H10O3
Exact Mass 166.174 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WNNFOAQKFKIJQP-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/WNNFOAQKFKIJQP-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-01-19
Related Molecule
  • (3-hydroxy-5-methylphenyl) acetate
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : SG-v4016 (8-15)

    date : 20231106

    starting time : 15.44 h

    label : SG-3399

    id : 281949

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    6749439 surechembl
    22722640 pubchem
    The data in this table is sourced from UniChem at EBI.