| SpectraBase Spectrum ID |
FnFcIYfw5nN |
| Name |
Isophthalic acid, 2-octyl pentyl 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/c1-4-6-8-9-12-17(3)25-21(23)19-14-11-13-18(16-19)20(22)24-15-10-7-5-2/h11,13-14,16-17H,4-10,12,15H2,1-3H3 |
| InChIKey |
WXYOLLCTARGEKR-UHFFFAOYSA-N |
| Molecular Weight |
348.483 g/mol |
| SMILES |
C(OC(C1=CC(=CC=C1)C(OCCCCC)=O)=O)(CCCCCC)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.949441 |
