| SpectraBase Spectrum ID |
9RDiJOhlvxz |
| Name |
Sebacic acid, isohexyl trans-3-hexenyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
368.292659764 u |
| Formula |
C22H40O4 |
| InChI |
InChI=1S/C22H40O4/c1-4-5-6-13-18-25-21(23)16-11-9-7-8-10-12-17-22(24)26-19-14-15-20(2)3/h5-6,20H,4,7-19H2,1-3H3/b6-5+ |
| InChIKey |
ONRCGOHVOXTDPZ-AATRIKPKSA-N |
| Molecular Weight |
368.558 g/mol |
| SMILES |
CC\C=C\CCOC(CCCCCCCCC(OCCCC(C)C)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.854515 |
