| SpectraBase Spectrum ID |
Ij9qUFWwqED |
| Name |
Sebacic acid, 3-methylpentyl pentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
356.292659764 u |
| Formula |
C21H40O4 |
| InChI |
InChI=1S/C21H40O4/c1-4-6-13-17-24-20(22)14-11-9-7-8-10-12-15-21(23)25-18-16-19(3)5-2/h19H,4-18H2,1-3H3 |
| InChIKey |
UUFKGAIXFZHZED-UHFFFAOYSA-N |
| Molecular Weight |
356.547 g/mol |
| SMILES |
C(CCCCCCCCC(OCCCCC)=O)(OCCC(CC)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.932193 |
