| SpectraBase Spectrum ID |
HqWs1WzCyCM |
| Name |
Fumaric acid, hexadecyl neopentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
410.339609957 u |
| Formula |
C25H46O4 |
| InChI |
InChI=1S/C25H46O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-23(26)19-20-24(27)29-22-25(2,3)4/h19-20H,5-18,21-22H2,1-4H3/b20-19+ |
| InChIKey |
KGFHWEGHNWJPSL-FMQUCBEESA-N |
| Molecular Weight |
410.639 g/mol |
| SMILES |
C(CCCCCCCCCCOC(\C=C\C(OCC(C)(C)C)=O)=O)CCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.953504 |
