Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C13H22O3/c1-2-3-4-5-6-7-8-12-11(14)9-10-13(15)16-12/h9-10,12-13,15H,2-8H2,1H3/t12-,13?/m1/s1
SMILES CCCCCCCC[C@H]1OC(O)C=CC1=O
InChI Key IWXIQYYOEMWJQO-PZORYLMUSA-N
Molecular Formula C13H22O3
Exact Mass 226.312 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IWXIQYYOEMWJQO-PZORYLMUSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/IWXIQYYOEMWJQO-PZORYLMUSA-N/CHMO0000593
Version
Author Toni Ditfe
Maintainer Chemotion Repository
Language english
MetadataPublished 2022-11-16
Related Molecule
  • (6R)-2-hydroxy-6-octyl-2H-pyran-5-one
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    165416639 PubChem
    The data in this table is sourced from UniChem at EBI.