Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

molecular Image
InChI InChI=1S/C10H12O2/c1-3-12-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
SMILES CCOC(=O)c1ccccc1C
InChI Key SOUAXOGPALPTTC-UHFFFAOYSA-N
Molecular Formula C10H12O2
Exact Mass 164.201 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/SOUAXOGPALPTTC-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/SOUAXOGPALPTTC-UHFFFAOYSA-N/CHMO0000595
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-07
Related Molecule
  • ethyl 2-methylbenzoate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Temperature : 298.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Title : GH_87-24-1_CDCl3_full

    Date : 20240620

    Start time : 3.20 h

    Instrument : AVIII300

    Label : GEH-24

    ID : 118076

    Solvent : chloroform-D1 (CDCl3)

    Data-Source Molecule ID Data-Source
    87-24-1 ACToR
    SCHEMBL1569293 SureChEMBL
    87223903 PubChem: Thomson Pharma
    66598 PubChem
    492155 eMolecules
    20200064 NMRShiftDB
    384Q41M534 FDA SRS
    MCULE-7559082034 Mcule
    CHEMBL1882976 ChEMBL
    ZINC000000391964 ZINC
    DTXSID4040711 EPA CompTox Dashboard
    J47.822I Nikkaji
    CB4293190 ChemicalBook
    The data in this table is sourced from UniChem at EBI.