| SpectraBase Spectrum ID |
ISjvvM8uSXY |
| Name |
Malonic acid, isobutyl 4-heptyl 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/c1-5-7-12(8-6-2)18-14(16)9-13(15)17-10-11(3)4/h11-12H,5-10H2,1-4H3 |
| InChIKey |
BRUDKLKDSFWDQJ-UHFFFAOYSA-N |
| Molecular Weight |
258.358 g/mol |
| SMILES |
C(C(OC(CCC)CCC)=O)C(OCC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.92399 |
