| SpectraBase Spectrum ID |
1SAI0uKMIHU |
| Name |
Isophthalic acid, hex-2-yl octyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
362.245709571 u |
| Formula |
C22H34O4 |
| InChI |
InChI=1S/C22H34O4/c1-4-6-8-9-10-11-16-25-21(23)19-14-12-15-20(17-19)22(24)26-18(3)13-7-5-2/h12,14-15,17-18H,4-11,13,16H2,1-3H3 |
| InChIKey |
QDAVRULPDSFRMT-UHFFFAOYSA-N |
| Molecular Weight |
362.510 g/mol |
| SMILES |
C1=C(C=CC=C1C(OC(CCCC)C)=O)C(=O)OCCCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.824726 |
