| SpectraBase Spectrum ID |
KUCOgTNatXK |
| Name |
Phthalic acid, butyl 3,5-dinitrobenzyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
402.106315540 u |
| Formula |
C19H18N2O8 |
| InChI |
InChI=1S/C19H18N2O8/c1-2-3-8-28-18(22)16-6-4-5-7-17(16)19(23)29-12-13-9-14(20(24)25)11-15(10-13)21(26)27/h4-7,9-11H,2-3,8,12H2,1H3 |
| InChIKey |
BTSZZCHWQAMLHM-UHFFFAOYSA-N |
| Molecular Weight |
402.359 g/mol |
| SMILES |
C1=CC(=C(C=C1)C(=O)OCC=1C=C(C=C(N(=O)=O)C1)N(=O)=O)C(=O)OCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.829132 |
