SpectraBase Spectrum ID |
JFnJjxsiIWn |
Name |
Fumaric acid, 3-heptyl isohexyl ester |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
298.214409442 u |
Formula |
C17H30O4 |
InChI |
InChI=1S/C17H30O4/c1-5-7-10-15(6-2)21-17(19)12-11-16(18)20-13-8-9-14(3)4/h11-12,14-15H,5-10,13H2,1-4H3/b12-11+ |
InChIKey |
KTAIWIVXNMHJFR-VAWYXSNFSA-N |
SMILES |
C(OC(CC)CCCC)(\C=C\C(OCCCC(C)C)=O)=O |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.940198 |