| SpectraBase Spectrum ID |
LU9w3n1dFVi |
| Name |
Diethylmalonic acid, butyl 3-nitrophenyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
337.152537459 u |
| Formula |
C17H23NO6 |
| InChI |
InChI=1S/C17H23NO6/c1-4-7-11-23-15(19)17(5-2,6-3)16(20)24-14-10-8-9-13(12-14)18(21)22/h8-10,12H,4-7,11H2,1-3H3 |
| InChIKey |
AOXPJOCZMCUEKS-UHFFFAOYSA-N |
| Molecular Weight |
337.372 g/mol |
| SMILES |
CCC(C(OCCCC)=O)(C(OC1=CC(=CC=C1)N(=O)=O)=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.866545 |
