| SpectraBase Spectrum ID |
9rHTDWtZ9Ia |
| Name |
Diethyl 2-(4-methylbenzylidene)pentanedioate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
290.151809184 u |
| Formula |
C17H22O4 |
| InChI |
InChI=1S/C17H22O4/c1-4-20-16(18)11-10-15(17(19)21-5-2)12-14-8-6-13(3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3/b15-12- |
| InChIKey |
CQLQDWRYLQUFHO-QINSGFPZSA-N |
| SMILES |
C(\C(=C/C=1C=CC(=CC1)C)CCC(=O)OCC)(=O)OCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.872769 |
