Dataset
![molecular Image]()
infrared absorption spectroscopy (IR)
Chemical Info
| InChI | InChI=1S/C11H12O4/c1-14-10-5-3-8(7-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+ |
|---|---|
| SMILES | COC(=O)/C=C/c1ccc(c(c1)O)OC |
| InChI Key | JTLOUXXZZFFBBW-GQCTYLIASA-N |
| Molecular Formula | C11H12O4 |
| Exact Mass | 208.211 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/JTLOUXXZZFFBBW-GQCTYLIASA-N/IR.1 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/JTLOUXXZZFFBBW-GQCTYLIASA-N/IR.1 |
| Version | |
| Author | Yu-Chieh Huang |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-07T01:28:58.142926 |
| MetadataModified | 2024-09-07T15:40:30.818537 |
| MetadataPublished | 2019-06-27 |
| Related Molecule |
| Field | Value |
|---|---|
| Measurement Technique | infrared absorption spectroscopy |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| SCHEMBL8320184 | SureChEMBL |
| 196483 | Brenda |
| ZINC000006018515 | ZINC |
| 14011 | Brenda |
| 16980-82-8 | ACToR |
| 6439893 | PubChem |
| 27522128 | eMolecules |
| CHEMBL16923 | ChEMBL |
| J1.677.512F | Nikkaji |
| CB52546529 | ChemicalBook |
| J1.536.602H | Nikkaji |
| The data in this table is sourced from UniChem at EBI. | |