SpectraBase Spectrum ID |
1bdnhvFrUH9 |
Name |
Sebacic acid, isohexyl pent-4-en-2-yl ester |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
354.277009700 u |
Formula |
C21H38O4 |
InChI |
InChI=1S/C21H38O4/c1-5-13-19(4)25-21(23)16-11-9-7-6-8-10-15-20(22)24-17-12-14-18(2)3/h5,18-19H,1,6-17H2,2-4H3 |
InChIKey |
KQUSCIUECLIXIX-UHFFFAOYSA-N |
Molecular Weight |
354.531 g/mol |
SMILES |
C(CCC(OC(C)CC=C)=O)CCCCCC(OCCCC(C)C)=O |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.880152 |