Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C12H16O3/c1-9(2)15-12(13)8-10-4-6-11(14-3)7-5-10/h4-7,9H,8H2,1-3H3
SMILES COc1ccc(cc1)CC(=O)OC(C)C
InChI Key MIKVYRWSUUCYNM-UHFFFAOYSA-N
Molecular Formula C12H16O3
Exact Mass 208.254 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MIKVYRWSUUCYNM-UHFFFAOYSA-N/NMR/13C/CDCl3/100.1
License URL
Source https://www.chemotion-repository.net/inchikey/MIKVYRWSUUCYNM-UHFFFAOYSA-N/NMR/13C/CDCl3/100.1
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2015-05-06
Related Molecule
  • propan-2-yl 2-(4-methoxyphenyl)acetate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL450134 chembl
    317876 surechembl
    230170 pubchem
    77020 brenda
    The data in this table is sourced from UniChem at EBI.