| SpectraBase Spectrum ID |
6539gzjYoq |
| Name |
2-(3-oxo-1H-Isobenzofuran-1-yl)acetic acid ethyl 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/c1-2-15-11(13)7-10-8-5-3-4-6-9(8)12(14)16-10/h3-6,10H,2,7H2,1H3 |
| InChIKey |
BAJHDQGDIOXFJC-UHFFFAOYSA-N |
| Molecular Weight |
220.224 g/mol |
| SMILES |
C1(OC(CC(=O)OCC)C2=C1C=CC=C2)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.964599 |
