| SpectraBase Compound ID | 4ou2JKMR5gL |
|---|---|
| InChI | InChI=1S/C13H17BrO2/c1-3-5-10(2)9-16-13(15)11-6-4-7-12(14)8-11/h4,6-8,10H,3,5,9H2,1-2H3 |
| InChIKey | VFPGFAUNHBHMLT-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 | 3sUDIXmymzv |
|---|---|
| Name | 3-Bromobenzoic acid, 2-methylpentyl ester |
| 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/c1-3-5-10(2)9-16-13(15)11-6-4-7-12(14)8-11/h4,6-8,10H,3,5,9H2,1-2H3 |
| InChIKey | VFPGFAUNHBHMLT-UHFFFAOYSA-N |
| SMILES | C1=CC=C(C=C1C(=O)OCC(CCC)C)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.897959 |