| SpectraBase Spectrum ID |
93wLMG8AgJw |
| Name |
Diethylmalonic acid, 2-methylpentyl octyl 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/c1-6-10-11-12-13-14-16-24-19(22)21(8-3,9-4)20(23)25-17-18(5)15-7-2/h18H,6-17H2,1-5H3 |
| InChIKey |
LFJTZSZLRHFXKP-UHFFFAOYSA-N |
| Molecular Weight |
356.547 g/mol |
| SMILES |
CCC(C(OCCCCCCCC)=O)(C(OCC(CCC)C)=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.822854 |
