| SpectraBase Spectrum ID |
XSVKzCvlIM |
| Name |
Fumaric acid, heptadecyl 2-methylpentyl 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/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-30-26(28)21-22-27(29)31-24-25(3)20-5-2/h21-22,25H,4-20,23-24H2,1-3H3/b22-21+ |
| InChIKey |
JQULJTCVQUBISS-QURGRASLSA-N |
| Molecular Weight |
438.693 g/mol |
| SMILES |
C(OCC(C)CCC)(\C=C\C(OCCCCCCCCCCCCCCCCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.965845 |
