| SpectraBase Spectrum ID |
ALEcD6k5moN |
| Name |
Sebacic acid, isobutyl oct-3-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
370.308309828 u |
| Formula |
C22H42O4 |
| InChI |
InChI=1S/C22H42O4/c1-5-7-12-15-20(6-2)26-22(24)17-14-11-9-8-10-13-16-21(23)25-18-19(3)4/h19-20H,5-18H2,1-4H3 |
| InChIKey |
LTFRTPCNJDUBQY-UHFFFAOYSA-N |
| Molecular Weight |
370.574 g/mol |
| SMILES |
C(CCCCCCCC(OC(CCCCC)CC)=O)C(OCC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.94709 |
