| SpectraBase Spectrum ID |
6j2GCciIgBK |
| Name |
Fumaric acid, octadecyl 3-pentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
438.370910086 u |
| Formula |
C27H50O4 |
| InChI |
InChI=1S/C27H50O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-30-26(28)22-23-27(29)31-25(5-2)6-3/h22-23,25H,4-21,24H2,1-3H3/b23-22+ |
| InChIKey |
JEGVARVMFCKPMC-GHVJWSGMSA-N |
| Molecular Weight |
438.693 g/mol |
| SMILES |
C(CCCOC(\C=C\C(OC(CC)CC)=O)=O)CCCCCCCCCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.9516 |
