| SpectraBase Spectrum ID |
HVlZSLmqGUL |
| Name |
Sebacic acid, 2-(3-nitrophenyl)ethyl propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
393.215137716 u |
| Formula |
C21H31NO6 |
| InChI |
InChI=1S/C21H31NO6/c1-2-15-27-20(23)12-7-5-3-4-6-8-13-21(24)28-16-14-18-10-9-11-19(17-18)22(25)26/h9-11,17H,2-8,12-16H2,1H3 |
| InChIKey |
ODMWTVKKTOCWPD-UHFFFAOYSA-N |
| Molecular Weight |
393.480 g/mol |
| SMILES |
C(CCCCCCC(OCCC)=O)CC(OCCC1=CC(=CC=C1)N(=O)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.883813 |
