| SpectraBase Spectrum ID |
Lx7vo9OCY7B |
| Name |
Fumaric acid, heptadecyl neopentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
424.355260022 u |
| Formula |
C26H48O4 |
| InChI |
InChI=1S/C26H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29-24(27)20-21-25(28)30-23-26(2,3)4/h20-21H,5-19,22-23H2,1-4H3/b21-20+ |
| InChIKey |
LQPACPYKGMKVTL-QZQOTICOSA-N |
| Molecular Weight |
424.666 g/mol |
| SMILES |
C(CCCCCCCCCCOC(\C=C\C(OCC(C)(C)C)=O)=O)CCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.936612 |
