| SpectraBase Spectrum ID |
GhLYDhm2T5q |
| Name |
Isophthalic acid, hexyl 4-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/c1-4-7-9-10-16-25-21(23)18-13-11-14-19(17-18)22(24)26-20(12-6-3)15-8-5-2/h11,13-14,17,20H,4-10,12,15-16H2,1-3H3 |
| InChIKey |
CFNYFWJOFXNSNM-UHFFFAOYSA-N |
| Molecular Weight |
362.510 g/mol |
| SMILES |
C(OC(C1=CC(=CC=C1)C(OCCCCCC)=O)=O)(CCC)CCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.960378 |
