| SpectraBase Spectrum ID |
JQYHzPMGEmr |
| Name |
Fumaric acid, heptyl 3-heptyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
312.230059506 u |
| Formula |
C18H32O4 |
| InChI |
InChI=1S/C18H32O4/c1-4-7-9-10-11-15-21-17(19)13-14-18(20)22-16(6-3)12-8-5-2/h13-14,16H,4-12,15H2,1-3H3/b14-13+ |
| InChIKey |
JENQPLKFOHXXFU-BUHFOSPRSA-N |
| Molecular Weight |
312.450 g/mol |
| SMILES |
C(OC(CC)CCCC)(\C=C\C(OCCCCCCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.895353 |
