| SpectraBase Spectrum ID |
80ZGzQ42Miz |
| Name |
Sebacic acid, pentyl tridec-2-ynyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
450.370910086 u |
| Formula |
C28H50O4 |
| InChI |
InChI=1S/C28H50O4/c1-3-5-7-8-9-10-11-12-15-18-22-26-32-28(30)24-20-17-14-13-16-19-23-27(29)31-25-21-6-4-2/h3-17,19-21,23-26H2,1-2H3 |
| InChIKey |
GNRDJCYEHCSQOM-UHFFFAOYSA-N |
| Molecular Weight |
450.704 g/mol |
| SMILES |
C(CCC#CCOC(CCCCCCCCC(OCCCCC)=O)=O)CCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.952844 |
