| SpectraBase Compound ID | 6Q98iOlVd0X |
|---|---|
| InChI | InChI=1S/C11H13BrO2/c1-3-8(2)14-11(13)9-4-6-10(12)7-5-9/h4-8H,3H2,1-2H3 |
| InChIKey | AUCMUTIDRDFDNH-UHFFFAOYSA-N |
| Mol Weight | 257.13 g/mol |
| Molecular Formula | C11H13BrO2 |
| Exact Mass | 256.009893 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8jur1bu54fW |
|---|---|
| Name | 4-Bromobenzoic acid, 2-butyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 256.009892657 u |
| Formula | C11H13BrO2 |
| InChI | InChI=1S/C11H13BrO2/c1-3-8(2)14-11(13)9-4-6-10(12)7-5-9/h4-8H,3H2,1-2H3 |
| InChIKey | AUCMUTIDRDFDNH-UHFFFAOYSA-N |
| Molecular Weight | 257.127 g/mol |
| SMILES | C1=CC(C(OC(CC)C)=O)=CC=C1Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.942972 |