| SpectraBase Spectrum ID |
Jes1vUiQplP |
| Name |
Sebacic acid, cis-non-3-enyl isohexyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
410.339609957 u |
| Formula |
C25H46O4 |
| InChI |
InChI=1S/C25H46O4/c1-4-5-6-7-10-13-16-21-28-24(26)19-14-11-8-9-12-15-20-25(27)29-22-17-18-23(2)3/h10,13,23H,4-9,11-12,14-22H2,1-3H3/b13-10- |
| InChIKey |
XIJVFPKPYORUSU-RAXLEYEMSA-N |
| Molecular Weight |
410.639 g/mol |
| SMILES |
C(CCCCCCCCC(OCC\C=C/CCCCC)=O)(OCCCC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.899101 |
