| SpectraBase Spectrum ID |
6wYGVSW3Yh7 |
| Name |
Diethylmalonic acid, heptyl 5-methylhex-2-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
356.292659764 u |
| Formula |
C21H40O4 |
| InChI |
InChI=1S/C21H40O4/c1-7-10-11-12-13-16-24-19(22)21(8-2,9-3)20(23)25-18(6)15-14-17(4)5/h17-18H,7-16H2,1-6H3 |
| InChIKey |
KLNAWULWJZWWNK-UHFFFAOYSA-N |
| Molecular Weight |
356.547 g/mol |
| SMILES |
CC(CCC(OC(C(C(OCCCCCCC)=O)(CC)CC)=O)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.837122 |
