| SpectraBase Spectrum ID |
JYESJt3xltG |
| Name |
Terephthalic acid, isobutyl 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/c1-13(2)11-25-18(21)15-5-7-16(8-6-15)19(22)26-12-14-3-9-17(10-4-14)20(23)24/h3-10,13H,11-12H2,1-2H3 |
| InChIKey |
VRGLXXGRRRHWQM-UHFFFAOYSA-N |
| Molecular Weight |
357.362 g/mol |
| SMILES |
C1(=CC=C(C=C1)C(OCC(C)C)=O)C(=O)OCC1=CC=C(C=C1)N(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.940139 |
