| SpectraBase Spectrum ID |
8rDITvITI4U |
| Name |
Isophthalic acid, pentyl tridec-2-ynyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
414.277009700 u |
| Formula |
C26H38O4 |
| InChI |
InChI=1S/C26H38O4/c1-3-5-7-8-9-10-11-12-13-14-16-21-30-26(28)24-19-17-18-23(22-24)25(27)29-20-15-6-4-2/h17-19,22H,3-13,15,20-21H2,1-2H3 |
| InChIKey |
QZPNOOOSVJECST-UHFFFAOYSA-N |
| Molecular Weight |
414.586 g/mol |
| SMILES |
C1=CC=C(C=C1C(OCC#CCCCCCCCCCC)=O)C(OCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.836292 |
