| SpectraBase Spectrum ID |
6I9btO3Oejt |
| Name |
Sebacic acid, hexyl tridec-2-ynyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
464.386560150 u |
| Formula |
C29H52O4 |
| InChI |
InChI=1S/C29H52O4/c1-3-5-7-9-10-11-12-13-16-19-23-27-33-29(31)25-21-18-15-14-17-20-24-28(30)32-26-22-8-6-4-2/h3-18,20-22,24-27H2,1-2H3 |
| InChIKey |
WBOYAYPRUHGFNS-UHFFFAOYSA-N |
| Molecular Weight |
464.731 g/mol |
| SMILES |
C(CCC#CCOC(CCCCCCCCC(OCCCCCC)=O)=O)CCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.918836 |
