| SpectraBase Spectrum ID |
7XfJpvqd5Hs |
| Name |
Sebacic acid, butyl tridec-2-ynyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
436.355260022 u |
| Formula |
C27H48O4 |
| InChI |
InChI=1S/C27H48O4/c1-3-5-7-8-9-10-11-12-15-18-21-25-31-27(29)23-20-17-14-13-16-19-22-26(28)30-24-6-4-2/h3-17,19-20,22-25H2,1-2H3 |
| InChIKey |
WQGZOSUVBCJTRE-UHFFFAOYSA-N |
| Molecular Weight |
436.677 g/mol |
| SMILES |
C(CCC#CCOC(CCCCCCCCC(OCCCC)=O)=O)CCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.942311 |
