| SpectraBase Spectrum ID |
4CRCz8Z37n6 |
| Name |
Fumaric acid, 3-heptyl tridecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
396.323959893 u |
| Formula |
C24H44O4 |
| InChI |
InChI=1S/C24H44O4/c1-4-7-9-10-11-12-13-14-15-16-17-21-27-23(25)19-20-24(26)28-22(6-3)18-8-5-2/h19-20,22H,4-18,21H2,1-3H3/b20-19+ |
| InChIKey |
KETBQDRKDBJAKC-FMQUCBEESA-N |
| Molecular Weight |
396.612 g/mol |
| SMILES |
C(OC(CC)CCCC)(\C=C\C(OCCCCCCCCCCCCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.974044 |
