| SpectraBase Spectrum ID |
JS7xH1SPaZj |
| Name |
Pimelic acid, 3,7-dimethyloctyl 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/c1-17(2)10-9-11-19(5)14-15-24-20(22)12-7-6-8-13-21(23)25-16-18(3)4/h17-19H,6-16H2,1-5H3 |
| InChIKey |
VWLXWZBRUIAIKG-UHFFFAOYSA-N |
| Molecular Weight |
356.547 g/mol |
| SMILES |
C(OCCC(C)CCCC(C)C)(=O)CCCCCC(OCC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.957457 |
