| SpectraBase Compound ID | 3TR3nZgZxkw |
|---|---|
| InChI | InChI=1S/C14H26O4/c1-4-7-8-9-10-11-12(13(15)17-5-2)14(16)18-6-3/h12H,4-11H2,1-3H3 |
| InChIKey | HIJIXCXMVYTMCY-UHFFFAOYSA-N |
| Mol Weight | 258.36 g/mol |
| Molecular Formula | C14H26O4 |
| Exact Mass | 258.183109 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | F2wCuYLExxV |
|---|---|
| Name | Heptylmalonic acid, diethyl 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/c1-4-7-8-9-10-11-12(13(15)17-5-2)14(16)18-6-3/h12H,4-11H2,1-3H3 |
| InChIKey | HIJIXCXMVYTMCY-UHFFFAOYSA-N |
| Molecular Weight | 258.358 g/mol |
| SMILES | C(C)OC(C(CCCCCCC)C(=O)OCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.98361 |