| SpectraBase Spectrum ID |
5jBYMVa9N7g |
| Name |
Sebacic acid, ethyl 3-nitro-4-chlorobenzyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
399.144865255 u |
| Formula |
C19H26ClNO6 |
| InChI |
InChI=1S/C19H26ClNO6/c1-2-26-18(22)9-7-5-3-4-6-8-10-19(23)27-14-15-11-12-16(20)17(13-15)21(24)25/h11-13H,2-10,14H2,1H3 |
| InChIKey |
ZHXIMHYREZLQME-UHFFFAOYSA-N |
| Molecular Weight |
399.871 g/mol |
| SMILES |
C(CCCCCCC(OCC)=O)CC(OCC1=CC(=C(C=C1)Cl)N(=O)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.894181 |
