| SpectraBase Spectrum ID |
F7eSBqg0dIK |
| Name |
Fumaric acid, non-5-yn-3-yl pentadecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
448.355260022 u |
| Formula |
C28H48O4 |
| InChI |
InChI=1S/C28H48O4/c1-4-7-9-11-12-13-14-15-16-17-18-19-21-25-31-27(29)23-24-28(30)32-26(6-3)22-20-10-8-5-2/h23-24,26H,4-9,11-19,21-22,25H2,1-3H3/b24-23+ |
| InChIKey |
KADYQPZOEFJZQU-WCWDXBQESA-N |
| Molecular Weight |
448.688 g/mol |
| SMILES |
C(\C=C\C(OCCCCCCCCCCCCCCC)=O)(OC(CC#CCCC)CC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.945847 |
