Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3
SMILES O=Cc1ccc(cc1)C(C)C
InChI Key WTWBUQJHJGUZCY-UHFFFAOYSA-N
Molecular Formula C10H12O
Exact Mass 148.202 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WTWBUQJHJGUZCY-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/WTWBUQJHJGUZCY-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-12-19
Related Molecule
  • 4-propan-2-ylbenzaldehyde
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : CCP-3686

    date : 20231213

    starting time : 10.30 h

    label : CCP-3516

    id : 287604

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    title : CCP-3686

    date : 20231214

    starting time : 10.52 h

    label : CCP-3516

    id : 287604

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    326 PubChem
    O0893NC35F FDA SRS
    PD088171 ProbesDrugs
    221679 Brenda
    122-03-2 ACToR
    15321589 PubChem: Thomson Pharma
    480952 eMolecules
    152312 Brenda
    CB9161294 ChemicalBook
    4404 Brenda
    HMDB0002214 Human Metabolome Database
    147174 Brenda
    20008 Brenda
    74490 Brenda
    49329 Brenda
    MTBLC28671 Metabolights
    SCHEMBL87226 SureChEMBL
    28671 ChEBI
    MCULE-4415970320 Mcule
    10024885 NMRShiftDB
    CHEMBL161577 ChEMBL
    C06577 KEGG Ligand
    CUMINALDEHYDE rxnorm
    HY-Y0790 MedChemExpress
    50139366 BindingDB
    DTXSID9021974 EPA CompTox Dashboard
    ZINC000000968248 ZINC
    J5.347C Nikkaji
    The data in this table is sourced from UniChem at EBI.