| SpectraBase Spectrum ID |
L70rWkUYgGK |
| Name |
Terephthalic acid, isobutyl 3-nitro-4-methylbenzyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
371.136887394 u |
| Formula |
C20H21NO6 |
| InChI |
InChI=1S/C20H21NO6/c1-13(2)11-26-19(22)16-6-8-17(9-7-16)20(23)27-12-15-5-4-14(3)18(10-15)21(24)25/h4-10,13H,11-12H2,1-3H3 |
| InChIKey |
GFVZXQNTIICXOE-UHFFFAOYSA-N |
| Molecular Weight |
371.389 g/mol |
| SMILES |
C1(=CC=C(C=C1)C(OCC(C)C)=O)C(=O)OCC1=CC(=C(C=C1)C)N(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.837026 |
