Dataset
![molecular Image]()
13C nuclear magnetic resonance spectroscopy (13C NMR)
Chemical Info
| InChI | InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+ |
|---|---|
| SMILES | CCOC(=O)/C=C/C(=O)OCC |
| InChI Key | IEPRKVQEAMIZSS-AATRIKPKSA-N |
| Molecular Formula | C8H12O4 |
| Exact Mass | 172.178 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/IEPRKVQEAMIZSS-AATRIKPKSA-N/CHMO0000595 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/IEPRKVQEAMIZSS-AATRIKPKSA-N/CHMO0000595 |
| Version | |
| Author | Grace Hunt |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-08T04:24:36.829248 |
| MetadataModified | 2024-09-08T04:24:36.829253 |
| MetadataPublished | 2024-08-07 |
| Field | Value |
|---|---|
| Measurement Technique | 13C nuclear magnetic resonance spectroscopy |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| 87388 | ChEBI |
| CHEMBL3187857 | ChEMBL |
| J43.455H | Nikkaji |
| J520.492E | Nikkaji |
| CIGLAG | CCDC |
| HY-W010056 | MedChemExpress |
| DTXSID7027253 | EPA CompTox Dashboard |
| ZINC000003860363 | ZINC |
| MTBLC87388 | Metabolights |
| CB6220839 | ChemicalBook |
| CB5772427 | ChemicalBook |
| 10016870 | NMRShiftDB |
| SCHEMBL42602 | SureChEMBL |
| 638144 | PubChem |
| PD158270 | ProbesDrugs |
| 15237840 | PubChem: Thomson Pharma |
| 141-05-9 | ACToR |
| 623-91-6 | ACToR |
| 5WBU5A3E8A | FDA SRS |
| 513597 | eMolecules |
| The data in this table is sourced from UniChem at EBI. | |