| SpectraBase Spectrum ID |
GdW6QYnbCdY |
| Name |
Fumaric acid, heptadecyl 3-heptyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
452.386560150 u |
| Formula |
C28H52O4 |
| InChI |
InChI=1S/C28H52O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31-27(29)23-24-28(30)32-26(6-3)22-8-5-2/h23-24,26H,4-22,25H2,1-3H3/b24-23+ |
| InChIKey |
NKWXWIBOMQPQPM-WCWDXBQESA-N |
| Molecular Weight |
452.720 g/mol |
| SMILES |
C(OC(CC)CCCC)(\C=C\C(OCCCCCCCCCCCCCCCCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.959651 |
