| SpectraBase Spectrum ID |
HHBmsygi7no |
| Name |
Adipic acid, hexyl tridec-2-yn-1-yl 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/c1-3-5-7-9-10-11-12-13-14-15-19-23-29-25(27)21-17-16-20-24(26)28-22-18-8-6-4-2/h3-14,16-18,20-23H2,1-2H3 |
| InChIKey |
SLTGLAMAGPTRPZ-UHFFFAOYSA-N |
| Molecular Weight |
408.623 g/mol |
| SMILES |
C(#CCOC(=O)CCCCC(OCCCCCC)=O)CCCCCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.861974 |
