| SpectraBase Compound ID | JS1kxrF4NdS |
|---|---|
| InChI | InChI=1S/C15H28O4/c1-4-6-7-8-10-18-14(16)12-15(17)19-11-9-13(3)5-2/h13H,4-12H2,1-3H3 |
| InChIKey | XCYBUNVNOPDZSD-UHFFFAOYSA-N |
| Mol Weight | 272.38 g/mol |
| Molecular Formula | C15H28O4 |
| Exact Mass | 272.198759 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GIPk2BxSxDj |
|---|---|
| Name | Malonic acid, hexyl 3-methylpentyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 272.198759378 u |
| Formula | C15H28O4 |
| InChI | InChI=1S/C15H28O4/c1-4-6-7-8-10-18-14(16)12-15(17)19-11-9-13(3)5-2/h13H,4-12H2,1-3H3 |
| InChIKey | XCYBUNVNOPDZSD-UHFFFAOYSA-N |
| SMILES | CC(CC)CCOC(CC(OCCCCCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.800987 |