| SpectraBase Compound ID | EqvDfnVhtpj |
|---|---|
| InChI | InChI=1S/C13H17BrO2/c1-2-3-9-12(14)10-16-13(15)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3 |
| InChIKey | BITZVAJQHMZQED-UHFFFAOYSA-N |
| Mol Weight | 285.18 g/mol |
| Molecular Formula | C13H17BrO2 |
| Exact Mass | 284.041193 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 77np7fnXXkz |
|---|---|
| Name | 6-Bromohexyl benzoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 284.041192785 u |
| Formula | C13H17BrO2 |
| InChI | InChI=1S/C13H17BrO2/c1-2-3-9-12(14)10-16-13(15)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3 |
| InChIKey | BITZVAJQHMZQED-UHFFFAOYSA-N |
| SMILES | C(OCC(Br)CCCC)(=O)C1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.935363 |