| SpectraBase Spectrum ID |
8qTTiobjOkT |
| Name |
Sebacic acid, 3-heptyl isobutyl 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/c1-5-7-14-19(6-2)25-21(23)16-13-11-9-8-10-12-15-20(22)24-17-18(3)4/h18-19H,5-17H2,1-4H3 |
| InChIKey |
MIHYBFRBBQALJF-UHFFFAOYSA-N |
| Molecular Weight |
356.547 g/mol |
| SMILES |
C(CCCCCCCCC(OCC(C)C)=O)(OC(CCCC)CC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.942611 |
