| SpectraBase Spectrum ID |
1nB8M5HUC8U |
| Name |
Malonic acid, 3-heptyl isobutyl 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/c1-5-7-8-12(6-2)18-14(16)9-13(15)17-10-11(3)4/h11-12H,5-10H2,1-4H3 |
| InChIKey |
QWBOHEDQDBEVCB-UHFFFAOYSA-N |
| Molecular Weight |
258.358 g/mol |
| SMILES |
C(OC(CC)CCCC)(CC(OCC(C)C)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.949667 |
