| SpectraBase Compound ID | CoR3W6k5hzs |
|---|---|
| InChI | InChI=1S/C13H17BrO2/c1-10(2)4-3-9-16-13(15)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3 |
| InChIKey | JVZDPCCUWFHTHP-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 | CYCLcNOpYUw |
|---|---|
| Name | 4-Bromobenzoic acid, 4-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/c1-10(2)4-3-9-16-13(15)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3 |
| InChIKey | JVZDPCCUWFHTHP-UHFFFAOYSA-N |
| SMILES | C(COC(C1=CC=C(C=C1)Br)=O)CC(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.872758 |