| SpectraBase Spectrum ID |
2fB6NhMpblF |
| Name |
Fumaric acid, hexadecyl 2-phenylethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
444.323959893 u |
| Formula |
C28H44O4 |
| InChI |
InChI=1S/C28H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-31-27(29)21-22-28(30)32-25-23-26-19-16-15-17-20-26/h15-17,19-22H,2-14,18,23-25H2,1H3/b22-21+ |
| InChIKey |
QRTQRRRZPYRFBG-QURGRASLSA-N |
| Molecular Weight |
444.656 g/mol |
| SMILES |
C(CCCCCCCOC(\C=C\C(OCCC1=CC=CC=C1)=O)=O)CCCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.912985 |
