| SpectraBase Spectrum ID |
HC3FfvJsdf2 |
| Name |
Isophthalic acid, isohexyl oct-3-en-2-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
360.230059506 u |
| Formula |
C22H32O4 |
| InChI |
InChI=1S/C22H32O4/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/h8-9,12-14,16-18H,5-7,10-11,15H2,1-4H3/b12-8+ |
| InChIKey |
KATFQFHIPFJSFA-XYOKQWHBSA-N |
| Molecular Weight |
360.494 g/mol |
| SMILES |
C1(=CC(=CC=C1)C(OC(\C=C\CCCC)C)=O)C(OCCCC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.871251 |
