| SpectraBase Spectrum ID |
9ANA7n9Z88H |
| Name |
Pimelic acid, butyl 3,7-dimethyloctyl 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/c1-5-6-16-24-20(22)13-8-7-9-14-21(23)25-17-15-19(4)12-10-11-18(2)3/h18-19H,5-17H2,1-4H3 |
| InChIKey |
UIZKGIWJKKUVFK-UHFFFAOYSA-N |
| Molecular Weight |
356.547 g/mol |
| SMILES |
C(OCCC(C)CCCC(C)C)(=O)CCCCCC(OCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.907744 |
