| SpectraBase Compound ID | 4ynO2edemVJ |
|---|---|
| InChI | InChI=1S/C13H25BrO2/c1-2-3-4-5-9-12-16-13(15)10-7-6-8-11-14/h2-12H2,1H3 |
| InChIKey | GZXKJKNFTYOIAK-UHFFFAOYSA-N |
| Mol Weight | 293.25 g/mol |
| Molecular Formula | C13H25BrO2 |
| Exact Mass | 292.103793 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | LEl0kt06BW3 |
|---|---|
| Name | 6-Bromohexanoic acid, heptyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 292.103793043 u |
| Formula | C13H25BrO2 |
| InChI | InChI=1S/C13H25BrO2/c1-2-3-4-5-9-12-16-13(15)10-7-6-8-11-14/h2-12H2,1H3 |
| InChIKey | GZXKJKNFTYOIAK-UHFFFAOYSA-N |
| SMILES | C(CCBr)CCC(OCCCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.879466 |