| SpectraBase Spectrum ID |
I3CgLFw4yZ9 |
| Name |
Terephthalic acid, butyl 2-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)14-8-10-15(11-9-14)19(22)26-13-16-6-4-5-7-17(16)20(23)24/h4-11H,2-3,12-13H2,1H3 |
| InChIKey |
RUUXLJBRPTXCDK-UHFFFAOYSA-N |
| Molecular Weight |
357.362 g/mol |
| SMILES |
C1(=CC=C(C=C1)C(OCCCC)=O)C(=O)OCC=1C(N(=O)=O)=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.864711 |
