Dataset

1H--1H correlation spectroscopy (1H-1H COSY)

dataset for 1H--1H correlation spectroscopy (1H-1H COSY)

Chemical Information

molecular Image
InChI InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3
SMILES CC(=O)c1ccccc1O
InChI Key JECYUBVRTQDVAT-UHFFFAOYSA-N
Molecular Formula C8H8O2
Exact Mass 136.148 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JECYUBVRTQDVAT-UHFFFAOYSA-N/CHMO0001150
License URL
Source https://www.chemotion-repository.net/inchikey/JECYUBVRTQDVAT-UHFFFAOYSA-N/CHMO0001150
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-07
Related Molecule
  • 1-(2-hydroxyphenyl)ethanone
    • Field Value
    Measurement Technique 1H–1H correlation spectroscopy
    Measurement Variables
    title : GH_118-93-4_CDCl3_full

    date : 20240620

    starting time : 0.42 h

    label : GEH-23

    id : 118075

    Solvent : chloroform-D1 (CDCl3)

    temperature : 298.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : AVIII300

    Data-Source Molecule ID Data-Source
    SCHEMBL40865 SureChEMBL
    75842 Brenda
    DTXSID7040285 EPA CompTox Dashboard
    J5.308B Nikkaji
    145716 ChEBI
    CHEMBL3187012 ChEMBL
    HY-Y1426 MedChemExpress
    2'-HYDROXYACETOPHENONE rxnorm
    ZINC000001699884 ZINC
    14867292 PubChem: Thomson Pharma
    PD087971 ProbesDrugs
    3E533Z76W0 FDA SRS
    118-93-4 ACToR
    519084 eMolecules
    HMDB0032568 Human Metabolome Database
    CB5421761 ChemicalBook
    50140214 BindingDB
    CB8421762 ChemicalBook
    MCULE-6901537094 Mcule
    8375 PubChem
    10008796 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.