Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C6H12O4/c1-6(3-7,4-8)5(9)10-2/h7-8H,3-4H2,1-2H3
SMILES OCC(C(=O)OC)(CO)C
InChI Key RQEPEDPOJQCJJT-UHFFFAOYSA-N
Molecular Formula C6H12O4
Exact Mass 148.157 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/RQEPEDPOJQCJJT-UHFFFAOYSA-N/NMR/13C/CDCl3/125.1
License URL
Source https://www.chemotion-repository.net/inchikey/RQEPEDPOJQCJJT-UHFFFAOYSA-N/NMR/13C/CDCl3/125.1
Version
Author Steven Susanto
Maintainer Chemotion Repository
Language english
MetadataPublished 2017-02-01
Related Molecule
  • methyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    16201928 PubChem: Thomson Pharma
    17872-55-8 ACToR
    87346 PubChem
    SCHEMBL769720 SureChEMBL
    J260.778F Nikkaji
    DTXSID7066273 EPA CompTox Dashboard
    ZINC000005447566 ZINC
    The data in this table is sourced from UniChem at EBI.