| SpectraBase Spectrum ID |
2CJvB8D8mda |
| Name |
Diethylmalonic acid, 2-acethylphenyl pentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
348.193673997 u |
| Formula |
C20H28O5 |
| InChI |
InChI=1S/C20H28O5/c1-5-8-11-14-24-18(22)20(6-2,7-3)19(23)25-17-13-10-9-12-16(17)15(4)21/h9-10,12-13H,5-8,11,14H2,1-4H3 |
| InChIKey |
CCDGWULJRMGFBH-UHFFFAOYSA-N |
| Molecular Weight |
348.439 g/mol |
| SMILES |
CCC(C(OCCCCC)=O)(C(OC1=C(C=CC=C1)C(C)=O)=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.898331 |
