| SpectraBase Spectrum ID |
8FswJiFrxhl |
| Name |
Pimelic acid, 2-ethylhexyl 4-methyl-2-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/c1-6-8-12-19(7-2)16-24-20(22)13-10-9-11-14-21(23)25-18(5)15-17(3)4/h17-19H,6-16H2,1-5H3 |
| InChIKey |
VMWKBUQAAPIXLX-UHFFFAOYSA-N |
| Molecular Weight |
356.547 g/mol |
| SMILES |
C(OCC(CC)CCCC)(=O)CCCCCC(OC(CC(C)C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.846505 |
