Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Info

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
MetadataCreated 2024-09-06T22:20:41.543012
MetadataModified 2024-09-07T14:15:13.823730
MetadataPublished 2017-02-01
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
ZINC000005447566 ZINC
DTXSID7066273 EPA CompTox Dashboard
J260.778F Nikkaji
The data in this table is sourced from UniChem at EBI.