| SpectraBase Spectrum ID |
JduBTycJ3Je |
| Name |
7-Ketocyclohepta-1,3,5-triene-1,3-dicarboxylic acid diethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
250.084123546 u |
| Formula |
C13H14O5 |
| InChI |
InChI=1S/C13H14O5/c1-3-17-12(15)9-6-5-7-11(14)10(8-9)13(16)18-4-2/h5-8H,3-4H2,1-2H3 |
| InChIKey |
GLHQXZYZCVKOBV-UHFFFAOYSA-N |
| Molecular Weight |
250.250 g/mol |
| SMILES |
C1(=CC(C(=O)OCC)=CC=CC1=O)C(=O)OCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.977608 |
