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/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
SMILES CCOC(=O)CCC(=O)C
InChI Key GMEONFUTDYJSNV-UHFFFAOYSA-N
Molecular Formula C7H12O3
Exact Mass 144.168 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GMEONFUTDYJSNV-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/GMEONFUTDYJSNV-UHFFFAOYSA-N/CHMO0000595
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:25:02.773318
MetadataModified 2024-09-08T04:25:02.773323
MetadataPublished 2024-08-07
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
J1.595D Nikkaji
DTXSID8047058 EPA CompTox Dashboard
CHEMBL3182933 ChEMBL
169371 ChEBI
LEVULINATE rxnorm
ETHYL LEVULINATE rxnorm
7BU24CSS2G FDA SRS
539-88-8 ACToR
10883 PubChem
15237785 PubChem: Thomson Pharma
479607 eMolecules
MCULE-1970388037 Mcule
20209193 NMRShiftDB
SCHEMBL92709 SureChEMBL
BKQ PDBe
ZINC000003860971 ZINC
CB8186889 ChemicalBook
HMDB0040433 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.