| SpectraBase Spectrum ID |
GRs3BZ4oRzG |
| Name |
Sebacic acid, ethyl tridec-2-ynyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
408.323959893 u |
| Formula |
C25H44O4 |
| InChI |
InChI=1S/C25H44O4/c1-3-5-6-7-8-9-10-11-14-17-20-23-29-25(27)22-19-16-13-12-15-18-21-24(26)28-4-2/h3-16,18-19,21-23H2,1-2H3 |
| InChIKey |
FIBLRJQDQILWQJ-UHFFFAOYSA-N |
| Molecular Weight |
408.623 g/mol |
| SMILES |
C(CCCCC(OCC#CCCCCCCCCCC)=O)CCCC(OCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.945839 |
