| SpectraBase Spectrum ID |
KgrMpWh4ZpL |
| Name |
Diglycolic acid, isohexyl phenethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
322.178023932 u |
| Formula |
C18H26O5 |
| InChI |
InChI=1S/C18H26O5/c1-15(2)7-6-11-22-17(19)13-21-14-18(20)23-12-10-16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3 |
| InChIKey |
LEHYWCKTYWWALT-UHFFFAOYSA-N |
| Molecular Weight |
322.401 g/mol |
| SMILES |
C(COCC(=O)OCCCC(C)C)(=O)OCCC1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.804093 |
