| SpectraBase Spectrum ID |
3PH3xlgsmGM |
| Name |
Pimelic acid, ethyl 2-methylbutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
258.183109313 u |
| Formula |
C14H26O4 |
| InChI |
InChI=1S/C14H26O4/c1-4-12(3)11-18-14(16)10-8-6-7-9-13(15)17-5-2/h12H,4-11H2,1-3H3 |
| InChIKey |
SSQGWVASQQMEDO-UHFFFAOYSA-N |
| Molecular Weight |
258.358 g/mol |
| SMILES |
C(OCC(C)CC)(=O)CCCCCC(OCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.913567 |
