| SpectraBase Spectrum ID |
DMRiTGANXa8 |
| Name |
Terephthalic acid, butyl 4-nitrobenzyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
357.121237330 u |
| Formula |
C19H19NO6 |
| InChI |
InChI=1S/C19H19NO6/c1-2-3-12-25-18(21)15-6-8-16(9-7-15)19(22)26-13-14-4-10-17(11-5-14)20(23)24/h4-11H,2-3,12-13H2,1H3 |
| InChIKey |
ZTOUOOVGSJOTOL-UHFFFAOYSA-N |
| Molecular Weight |
357.362 g/mol |
| SMILES |
C1(=CC=C(C=C1)C(OCCCC)=O)C(=O)OCC1=CC=C(C=C1)N(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.930997 |
