| SpectraBase Spectrum ID |
2vZC59kn48o |
| Name |
Diethylmalonic acid, 4-acetylphenyl hexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
362.209324061 u |
| Formula |
C21H30O5 |
| InChI |
InChI=1S/C21H30O5/c1-5-8-9-10-15-25-19(23)21(6-2,7-3)20(24)26-18-13-11-17(12-14-18)16(4)22/h11-14H,5-10,15H2,1-4H3 |
| InChIKey |
LWZUGQASLKTELZ-UHFFFAOYSA-N |
| Molecular Weight |
362.466 g/mol |
| SMILES |
CCC(C(OCCCCCC)=O)(C(OC1=CC=C(C=C1)C(C)=O)=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.861161 |
