| SpectraBase Spectrum ID |
CSZ1kHjhqsx |
| Name |
Sebacic acid, 2,7-dimethylocta-7-en-5-yn-4-yl pentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
406.308309828 u |
| Formula |
C25H42O4 |
| InChI |
InChI=1S/C25H42O4/c1-6-7-14-19-28-24(26)15-12-10-8-9-11-13-16-25(27)29-23(20-22(4)5)18-17-21(2)3/h22-23H,2,6-16,19-20H2,1,3-5H3 |
| InChIKey |
IPUORNVPIGOMDU-UHFFFAOYSA-N |
| Molecular Weight |
406.607 g/mol |
| SMILES |
C(C(OC(CCCCCCCCC(OCCCCC)=O)=O)CC(C)C)#CC(=C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.808463 |
