| SpectraBase Spectrum ID |
BENupuLlUbq |
| Name |
Isophthalic acid, dec-2-yl heptyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
404.292659764 u |
| Formula |
C25H40O4 |
| InChI |
InChI=1S/C25H40O4/c1-4-6-8-10-11-13-16-21(3)29-25(27)23-18-15-17-22(20-23)24(26)28-19-14-12-9-7-5-2/h15,17-18,20-21H,4-14,16,19H2,1-3H3 |
| InChIKey |
KQBAAKXZSCGZJE-UHFFFAOYSA-N |
| Molecular Weight |
404.591 g/mol |
| SMILES |
C1=C(C=CC=C1C(OC(C)CCCCCCCC)=O)C(=O)OCCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.925848 |
