| SpectraBase Spectrum ID |
AZeYH0VgmAn |
| Name |
Terephthalic acid, isopropyl pentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
278.151809184 u |
| Formula |
C16H22O4 |
| InChI |
InChI=1S/C16H22O4/c1-4-5-6-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12(2)3/h7-10,12H,4-6,11H2,1-3H3 |
| InChIKey |
NVAYTYBWAUWZFO-UHFFFAOYSA-N |
| Molecular Weight |
278.348 g/mol |
| SMILES |
C1=CC(=CC=C1C(OCCCCC)=O)C(OC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.877864 |
