| SpectraBase Spectrum ID |
DDctnufFgrk |
| Name |
Terephthalic acid, 2-nitro-3-methylbenzyl pentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
385.152537459 u |
| Formula |
C21H23NO6 |
| InChI |
InChI=1S/C21H23NO6/c1-3-4-5-13-27-20(23)16-9-11-17(12-10-16)21(24)28-14-18-8-6-7-15(2)19(18)22(25)26/h6-12H,3-5,13-14H2,1-2H3 |
| InChIKey |
LQVGKPVEXYOLEV-UHFFFAOYSA-N |
| Molecular Weight |
385.416 g/mol |
| SMILES |
C1(=CC=C(C=C1)C(OCCCCC)=O)C(=O)OCC1=C(C(C)=CC=C1)N(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.904832 |
