| SpectraBase Spectrum ID |
sxkqFkckqj |
| Name |
Diethylmalonic acid, pentyl 3-phenylpropyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
348.230059506 u |
| Formula |
C21H32O4 |
| InChI |
InChI=1S/C21H32O4/c1-4-7-11-16-24-19(22)21(5-2,6-3)20(23)25-17-12-15-18-13-9-8-10-14-18/h8-10,13-14H,4-7,11-12,15-17H2,1-3H3 |
| InChIKey |
QJILYJQZYQVKCC-UHFFFAOYSA-N |
| Molecular Weight |
348.483 g/mol |
| SMILES |
CCC(C(OCCCCC)=O)(C(OCCCC1=CC=CC=C1)=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.984055 |
