| SpectraBase Spectrum ID |
FLv3BAidQoX |
| Name |
Fumaric acid, 3,4-dimethylphenyl hexadecyl 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/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(29)20-21-28(30)32-26-19-18-24(2)25(3)23-26/h18-21,23H,4-17,22H2,1-3H3/b21-20+ |
| InChIKey |
IGPLZIAADCCCSK-QZQOTICOSA-N |
| Molecular Weight |
444.656 g/mol |
| SMILES |
C(CCCCCOC(\C=C\C(OC1=CC=C(C(=C1)C)C)=O)=O)CCCCCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.837736 |
