| SpectraBase Spectrum ID |
30650KfupLr |
| Name |
Malonic acid, 2-hexyl isobutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
244.167459249 u |
| Formula |
C13H24O4 |
| InChI |
InChI=1S/C13H24O4/c1-5-6-7-11(4)17-13(15)8-12(14)16-9-10(2)3/h10-11H,5-9H2,1-4H3 |
| InChIKey |
XVAPTGDDNBTBIR-UHFFFAOYSA-N |
| Molecular Weight |
244.331 g/mol |
| SMILES |
C(C(OC(C)CCCC)=O)C(OCC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.968813 |
