| SpectraBase Spectrum ID |
CeXRIwlkPUr |
| Name |
Diethylmalonic acid, hexadecyl 3-phenylpropyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
502.402210215 u |
| Formula |
C32H54O4 |
| InChI |
InChI=1S/C32H54O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-22-27-35-30(33)32(5-2,6-3)31(34)36-28-23-26-29-24-20-19-21-25-29/h19-21,24-25H,4-18,22-23,26-28H2,1-3H3 |
| InChIKey |
CGDGIEZFTQWIEH-UHFFFAOYSA-N |
| Molecular Weight |
502.780 g/mol |
| SMILES |
CCC(C(OCCCCCCCCCCCCCCCC)=O)(C(OCCCC1=CC=CC=C1)=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.819642 |
