| SpectraBase Spectrum ID |
GIbdWl4CyEX |
| Name |
Isophthalic acid, isobutyl 2-octyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
334.214409442 u |
| Formula |
C20H30O4 |
| InChI |
InChI=1S/C20H30O4/c1-5-6-7-8-10-16(4)24-20(22)18-12-9-11-17(13-18)19(21)23-14-15(2)3/h9,11-13,15-16H,5-8,10,14H2,1-4H3 |
| InChIKey |
YIDSFOYEVOVOSK-UHFFFAOYSA-N |
| Molecular Weight |
334.456 g/mol |
| SMILES |
C(OC(C1=CC(=CC=C1)C(OCC(C)C)=O)=O)(CCCCCC)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.887432 |
