| SpectraBase Spectrum ID |
I188dGgf22a |
| Name |
Sebacic acid, hexyl 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/c1-4-7-9-15-19-23(6-3)29-25(27)21-17-14-12-11-13-16-20-24(26)28-22-18-10-8-5-2/h23H,4-8,10-14,16-22H2,1-3H3 |
| InChIKey |
NBMHTGWWIVEXQD-UHFFFAOYSA-N |
| Molecular Weight |
408.623 g/mol |
| SMILES |
C(CC(OC(CCCCCCCCC(OCCCCCC)=O)=O)CC)#CCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.846283 |
