| SpectraBase Compound ID | KrtjJGzbbL5 |
|---|---|
| InChI | InChI=1S/C13H24O4/c1-4-5-6-7-8-16-12(14)9-13(15)17-10-11(2)3/h11H,4-10H2,1-3H3 |
| InChIKey | MPHJINRJBAJKSO-UHFFFAOYSA-N |
| Mol Weight | 244.33 g/mol |
| Molecular Formula | C13H24O4 |
| Exact Mass | 244.167459 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 26exQvQJycN |
|---|---|
| Name | Malonic acid, 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/c1-4-5-6-7-8-16-12(14)9-13(15)17-10-11(2)3/h11H,4-10H2,1-3H3 |
| InChIKey | MPHJINRJBAJKSO-UHFFFAOYSA-N |
| Molecular Weight | 244.331 g/mol |
| SMILES | C(OCC(C)C)(CC(OCCCCCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.84669 |