| SpectraBase Spectrum ID |
4Bx8sAkGnCa |
| Name |
Benzenepentanoic acid, .beta.,.delta.-dioxo-, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
220.073558862 u |
| Formula |
C12H12O4 |
| InChI |
InChI=1S/C12H12O4/c1-16-12(15)8-10(13)7-11(14)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3 |
| InChIKey |
JENTWHKZLXBMNF-UHFFFAOYSA-N |
| Molecular Weight |
220.224 g/mol |
| SMILES |
COC(=O)CC(CC(=O)C1=CC=CC=C1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.869317 |
