| SpectraBase Compound ID | Bss0D5n3xKe |
|---|---|
| InChI | InChI=1S/C13H24O4/c1-4-7-11(8-5-2)17-13(15)10-12(14)16-9-6-3/h11H,4-10H2,1-3H3 |
| InChIKey | DUCGSTLRAKAMKQ-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 | C7vrDE1edue |
|---|---|
| Name | Malonic acid, 4-heptyl propyl 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/c1-4-7-11(8-5-2)17-13(15)10-12(14)16-9-6-3/h11H,4-10H2,1-3H3 |
| InChIKey | DUCGSTLRAKAMKQ-UHFFFAOYSA-N |
| Molecular Weight | 244.331 g/mol |
| SMILES | C(C(OC(CCC)CCC)=O)C(OCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.987297 |