| SpectraBase Spectrum ID |
BeVYdRD7M4z |
| Name |
Terephthalic acid, 4-nitrobenzyl propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
343.105587265 u |
| Formula |
C18H17NO6 |
| InChI |
InChI=1S/C18H17NO6/c1-2-11-24-17(20)14-5-7-15(8-6-14)18(21)25-12-13-3-9-16(10-4-13)19(22)23/h3-10H,2,11-12H2,1H3 |
| InChIKey |
NEIREAQZQWDOSL-UHFFFAOYSA-N |
| Molecular Weight |
343.335 g/mol |
| SMILES |
C1(=CC=C(C=C1)C(OCCC)=O)C(=O)OCC1=CC=C(C=C1)N(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.952356 |
