| SpectraBase Spectrum ID |
A8cVSCi5Rip |
| Name |
Isophthalic acid, decyl hept-3-yl 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/c1-4-7-9-10-11-12-13-14-19-28-24(26)21-16-15-17-22(20-21)25(27)29-23(6-3)18-8-5-2/h15-17,20,23H,4-14,18-19H2,1-3H3 |
| InChIKey |
OYVZIYNWNASZLK-UHFFFAOYSA-N |
| Molecular Weight |
404.591 g/mol |
| SMILES |
C1=C(C=C(C=C1)C(=O)OCCCCCCCCCC)C(OC(CC)CCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.860406 |
