Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3
SMILES COC(c1ccccc1)OC
InChI Key HEVMDQBCAHEHDY-UHFFFAOYSA-N
Molecular Formula C9H12O2
Exact Mass 152.190 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HEVMDQBCAHEHDY-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/HEVMDQBCAHEHDY-UHFFFAOYSA-N/CHMO0000595
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-06
Related Molecule
  • dimethoxymethylbenzene
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : GH_1125-88-8_CDCl3

    Date : 20240715

    Start time : 9.04 h

    Label : GEH-54

    ID : 118994

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 298.0 K K

    Puls programme : zgpg30

    Number of scans : 256

    Instrument : spect

    Title : GH_1125-88-8

    Date : 20240715

    Start time : 7.51 h

    Label : GEH-54

    ID : 118994

    Solvent : DMSO

    Temperature : 298.0 K K

    Puls programme : zgpg30

    Number of scans : 32

    Instrument : spect

    Data-Source Molecule ID Data-Source
    10008905 NMRShiftDB
    ZINC000000389865 ZINC
    DTXSID5061538 EPA CompTox Dashboard
    J57.881I Nikkaji
    CB7187551 ChemicalBook
    HMDB0041326 Human Metabolome Database
    62375 PubChem
    479260 eMolecules
    15437407 PubChem: Thomson Pharma
    SCHEMBL26689 SureChEMBL
    179257 ChEBI
    W6T83K35CA FDA SRS
    1125-88-8 ACToR
    The data in this table is sourced from UniChem at EBI.