| SpectraBase Spectrum ID |
AvZQgCCbetX |
| Name |
Sebacic acid, isobutyl 3-methylbutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
328.261359635 u |
| Formula |
C19H36O4 |
| InChI |
InChI=1S/C19H36O4/c1-16(2)13-14-22-18(20)11-9-7-5-6-8-10-12-19(21)23-15-17(3)4/h16-17H,5-15H2,1-4H3 |
| InChIKey |
MPTACSBEAPGTLK-UHFFFAOYSA-N |
| Molecular Weight |
328.493 g/mol |
| SMILES |
C(CCCCCC(OCCC(C)C)=O)CCC(OCC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.991444 |
