Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C9H8O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11)
SMILES COC(=O)c1ccc(cc1)C(=O)O
InChI Key REIDAMBAPLIATC-UHFFFAOYSA-N
Molecular Formula C9H8O4
Exact Mass 180.157 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/REIDAMBAPLIATC-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/REIDAMBAPLIATC-UHFFFAOYSA-N/CHMO0000593
Version
Author Sylvain Grosjean
Maintainer Chemotion Repository
Language english
MetadataPublished 2020-05-13
Related Molecule
  • 4-methoxycarbonylbenzoic acid
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL3560150 chembl
    63466 surechembl
    15513 pubchem
    G2T5130M28 fdasrs
    QIYRUO CCDC
    153968 brenda
    Molport-001-766-104 molport
    The data in this table is sourced from UniChem at EBI.