Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C11H14O2/c1-7(2)9-5-4-8(3)10(6-12)11(9)13/h4-7,13H,1-3H3
SMILES O=Cc1c(C)ccc(c1O)C(C)C
InChI Key KBHBGCGYQBSXRO-UHFFFAOYSA-N
Molecular Formula C11H14O2
Exact Mass 178.228 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KBHBGCGYQBSXRO-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/KBHBGCGYQBSXRO-UHFFFAOYSA-N/CHMO0000593
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2020-03-09
Related Molecule
  • 2-hydroxy-6-methyl-3-propan-2-ylbenzaldehyde
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J1.652.344E Nikkaji
    DTXSID80497191 EPA CompTox Dashboard
    SCHEMBL312065 SureChEMBL
    12414508 PubChem
    ZINC000037628596 ZINC
    The data in this table is sourced from UniChem at EBI.