Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
SMILES O=CCc1ccccc1
InChI Key DTUQWGWMVIHBKE-UHFFFAOYSA-N
Molecular Formula C8H8O
Exact Mass 120.149 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DTUQWGWMVIHBKE-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/DTUQWGWMVIHBKE-UHFFFAOYSA-N/CHMO0000593
Version
Author Michael Konstantinos Bogdos
Maintainer Chemotion Repository
Language english
MetadataPublished 2022-11-21
Related Molecule
  • 2-phenylacetaldehyde
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    23159 Brenda
    769 Brenda
    43194 Brenda
    16761 Brenda
    17670 Brenda
    MTBLC16424 Metabolights
    HMDB0006236 Human Metabolome Database
    16424 Rhea
    CB7852954 ChemicalBook
    ZINC000000895323 ZINC
    153698 Brenda
    MCULE-3725701027 Mcule
    998 PubChem
    10024902 NMRShiftDB
    pacald Recon
    122-78-1 ACToR
    SCHEMBL18972 SureChEMBL
    14769316 PubChem: Thomson Pharma
    PD008156 ProbesDrugs
    U8J5PLW9MR FDA SRS
    478134 eMolecules
    108739 Brenda
    218814 Brenda
    38599 Brenda
    36194 Brenda
    DTXSID3021483 EPA CompTox Dashboard
    PHENYLACETALDEHYDE rxnorm
    J2.494E Nikkaji
    HY-W010489 MedChemExpress
    24507 Brenda
    HY1 PDBe
    DB02178 DrugBank
    16424 ChEBI
    CHEMBL1233464 ChEMBL
    C00601 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.