| SpectraBase Spectrum ID |
E4ZLADZaLlU |
| Name |
Isophthalic acid, octyl tridec-2-ynyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
456.323959893 u |
| Formula |
C29H44O4 |
| InChI |
InChI=1S/C29H44O4/c1-3-5-7-9-11-12-13-14-15-17-19-24-33-29(31)27-22-20-21-26(25-27)28(30)32-23-18-16-10-8-6-4-2/h20-22,25H,3-16,18,23-24H2,1-2H3 |
| InChIKey |
NFCVXSVTYWSRAZ-UHFFFAOYSA-N |
| Molecular Weight |
456.667 g/mol |
| SMILES |
C1=CC(=CC(=C1)C(OCC#CCCCCCCCCCC)=O)C(OCCCCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.938009 |
