| SpectraBase Spectrum ID |
D68w64PwoZJ |
| Name |
Isophthalic acid, hexyl 1-propylbutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
348.230059506 u |
| Formula |
C21H32O4 |
| InChI |
InChI=1S/C21H32O4/c1-4-7-8-9-15-24-20(22)17-13-10-14-18(16-17)21(23)25-19(11-5-2)12-6-3/h10,13-14,16,19H,4-9,11-12,15H2,1-3H3 |
| InChIKey |
WEZALSJFLSXKPL-UHFFFAOYSA-N |
| Molecular Weight |
348.483 g/mol |
| SMILES |
C1=CC(=CC(=C1)C(=O)OCCCCCC)C(OC(CCC)CCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.871426 |
