| SpectraBase Compound ID | 1gwlu9UdrVY |
|---|---|
| InChI | InChI=1S/C17H32O4/c1-4-6-8-9-11-13-20-16(18)14-17(19)21-15(3)12-10-7-5-2/h15H,4-14H2,1-3H3 |
| InChIKey | BGUMYDRATOPSNK-UHFFFAOYSA-N |
| Mol Weight | 300.4 g/mol |
| Molecular Formula | C17H32O4 |
| Exact Mass | 300.23006 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | L5SWar7zeVx |
|---|---|
| Name | Malonic acid, heptyl 2-heptyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 300.230059506 u |
| Formula | C17H32O4 |
| InChI | InChI=1S/C17H32O4/c1-4-6-8-9-11-13-20-16(18)14-17(19)21-15(3)12-10-7-5-2/h15H,4-14H2,1-3H3 |
| InChIKey | BGUMYDRATOPSNK-UHFFFAOYSA-N |
| SMILES | C(OC(C)CCCCC)(CC(OCCCCCCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.987272 |