| SpectraBase Spectrum ID |
8hIWSY25pxD |
| Name |
Diethylmalonic acid, heptadecyl isobutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
454.402210215 u |
| Formula |
C28H54O4 |
| InChI |
InChI=1S/C28H54O4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31-26(29)28(7-2,8-3)27(30)32-24-25(4)5/h25H,6-24H2,1-5H3 |
| InChIKey |
NCHOFULROXVEKU-UHFFFAOYSA-N |
| Molecular Weight |
454.736 g/mol |
| SMILES |
CCC(C(OCCCCCCCCCCCCCCCCC)=O)(C(OCC(C)C)=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.861758 |
