| SpectraBase Spectrum ID |
ABe8epBdccW |
| Name |
Isophthalic acid, isohexyl 2-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/c1-5-6-7-8-12-18(4)26-22(24)20-14-9-13-19(16-20)21(23)25-15-10-11-17(2)3/h9,13-14,16-18H,5-8,10-12,15H2,1-4H3 |
| InChIKey |
LULPOZHSEBQEPN-UHFFFAOYSA-N |
| Molecular Weight |
362.510 g/mol |
| SMILES |
C1=C(C=CC=C1C(OCCCC(C)C)=O)C(OC(CCCCCC)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.970794 |
