| SpectraBase Spectrum ID |
4NuRSChNUQc |
| Name |
Terephthalic acid, ethyl 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 |
343.105587265 u |
| Formula |
C18H17NO6 |
| InChI |
InChI=1S/C18H17NO6/c1-2-24-17(20)14-6-8-15(9-7-14)18(21)25-11-10-13-4-3-5-16(12-13)19(22)23/h3-9,12H,2,10-11H2,1H3 |
| InChIKey |
UTICNDAXLMGVKD-UHFFFAOYSA-N |
| Molecular Weight |
343.335 g/mol |
| SMILES |
C1(=CC=C(C=C1)C(OCC)=O)C(=O)OCCC1=CC(=CC=C1)N(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.852928 |
