| SpectraBase Spectrum ID |
E5sI9spiIVz |
| Name |
Terephthalic acid, isobutyl 2-(3-nitrophenyl)ethyl 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/c1-14(2)13-27-20(23)17-8-6-16(7-9-17)19(22)26-11-10-15-4-3-5-18(12-15)21(24)25/h3-9,12,14H,10-11,13H2,1-2H3 |
| InChIKey |
CBPZFELLUYUZSK-UHFFFAOYSA-N |
| Molecular Weight |
371.389 g/mol |
| SMILES |
C1(=CC=C(C=C1)C(OCC(C)C)=O)C(=O)OCCC1=CC(=CC=C1)N(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.832577 |
