| SpectraBase Spectrum ID |
6GVRKfBXqvQ |
| Name |
Sebacic acid, isohexyl non-5-yn-3-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/c1-5-7-8-13-18-23(6-2)29-25(27)20-15-12-10-9-11-14-19-24(26)28-21-16-17-22(3)4/h22-23H,5-7,9-12,14-21H2,1-4H3 |
| InChIKey |
SCAKKVPIUAWGRZ-UHFFFAOYSA-N |
| Molecular Weight |
408.623 g/mol |
| SMILES |
C(CC(OC(CCCCCCCCC(OCCCC(C)C)=O)=O)CC)#CCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.854068 |
