| SpectraBase Spectrum ID |
79nt5uf8EIi |
| Name |
Diethylmalonic acid, butyl 3-methylbenzyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
320.198759378 u |
| Formula |
C19H28O4 |
| InChI |
InChI=1S/C19H28O4/c1-5-8-12-22-17(20)19(6-2,7-3)18(21)23-14-16-11-9-10-15(4)13-16/h9-11,13H,5-8,12,14H2,1-4H3 |
| InChIKey |
XNZZNQNBFPAGQW-UHFFFAOYSA-N |
| Molecular Weight |
320.429 g/mol |
| SMILES |
CCC(C(OCCCC)=O)(C(OCC1=CC(=CC=C1)C)=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.819486 |
