| SpectraBase Compound ID | IRS85I9tdmw |
|---|---|
| InChI | InChI=1S/C9H17BrO2/c1-3-5-6-7-12-9(11)8(10)4-2/h8H,3-7H2,1-2H3 |
| InChIKey | TYNCRXMYKJONLT-UHFFFAOYSA-N |
| Mol Weight | 237.14 g/mol |
| Molecular Formula | C9H17BrO2 |
| Exact Mass | 236.041193 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | HwtNDQ2jaHp |
|---|---|
| Name | Butanoic acid, 2-bromo-, pentyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 236.041192785 u |
| Formula | C9H17BrO2 |
| InChI | InChI=1S/C9H17BrO2/c1-3-5-6-7-12-9(11)8(10)4-2/h8H,3-7H2,1-2H3 |
| InChIKey | TYNCRXMYKJONLT-UHFFFAOYSA-N |
| Molecular Weight | 237.137 g/mol |
| SMILES | CCC(C(OCCCCC)=O)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.945198 |