| SpectraBase Spectrum ID |
Ajso0tHJCGK |
| Name |
Sebacic acid, isohexyl neopentyl 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/c1-18(2)13-12-16-24-19(22)14-10-8-6-7-9-11-15-20(23)25-17-21(3,4)5/h18H,6-17H2,1-5H3 |
| InChIKey |
UEERXWSNUBPEGV-UHFFFAOYSA-N |
| Molecular Weight |
356.547 g/mol |
| SMILES |
C(CCCCCCCC(OCC(C)(C)C)=O)C(OCCCC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.941984 |
