Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Info

molecular Image
InChI InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
SMILES COc1ccc(cc1)C=O
InChI Key ZRSNZINYAWTAHE-UHFFFAOYSA-N
Molecular Formula C8H8O2
Exact Mass 136.148 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZRSNZINYAWTAHE-UHFFFAOYSA-N/CHMO0000593.1
License URL
Source https://www.chemotion-repository.net/inchikey/ZRSNZINYAWTAHE-UHFFFAOYSA-N/CHMO0000593.1
Version
Author Eckhard Thines
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-08-11
Related Molecule
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    Measurement Technique CHMO:0000593
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    50139370 BindingDB
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    ZINC000000157146 ZINC
    J3.618H Nikkaji
    YADJIY CCDC
    C10761 KEGG Ligand
    CHEMBL161598 ChEMBL
    15321422 PubChem: Thomson Pharma
    31244 PubChem
    PD000895 ProbesDrugs
    SCHEMBL1100 SureChEMBL
    50984-52-6 ACToR
    123-11-5 ACToR
    9PA5V6656V FDA SRS
    477886 eMolecules
    14732 Brenda
    1016 Brenda
    124483 Brenda
    137101 Brenda
    2471 Brenda
    28235 ChEBI
    137028 Brenda
    HMDB0029686 Human Metabolome Database
    MTBLC28235 Metabolights
    CB7491195 ChemicalBook
    8164 Brenda
    4039 Brenda
    55802 Brenda
    MCULE-9537754812 Mcule
    10008947 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.