| SpectraBase Spectrum ID |
6jWoBO0MVI7 |
| Name |
Terephthalic acid, isohexyl pentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
320.198759378 u |
| Formula |
C19H28O4 |
| InChI |
InChI=1S/C19H28O4/c1-4-5-6-13-22-18(20)16-9-11-17(12-10-16)19(21)23-14-7-8-15(2)3/h9-12,15H,4-8,13-14H2,1-3H3 |
| InChIKey |
YXVZOLQQMOETPZ-UHFFFAOYSA-N |
| Molecular Weight |
320.429 g/mol |
| SMILES |
C(OCCCC(C)C)(=O)C1=CC=C(C=C1)C(=O)OCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.950377 |
