| SpectraBase Compound ID | DcLhRnDWfZA |
|---|---|
| InChI | InChI=1S/C12H15BrO2/c1-3-4-9(2)15-12(14)10-5-7-11(13)8-6-10/h5-9H,3-4H2,1-2H3 |
| InChIKey | YSSUTICICWXXGE-UHFFFAOYSA-N |
| Mol Weight | 271.15 g/mol |
| Molecular Formula | C12H15BrO2 |
| Exact Mass | 270.025543 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 7KwdY1ohhCo |
|---|---|
| Name | 4-Bromobenzoic acid, 2-pentyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 270.025542721 u |
| Formula | C12H15BrO2 |
| InChI | InChI=1S/C12H15BrO2/c1-3-4-9(2)15-12(14)10-5-7-11(13)8-6-10/h5-9H,3-4H2,1-2H3 |
| InChIKey | YSSUTICICWXXGE-UHFFFAOYSA-N |
| SMILES | C1=CC(C(OC(CCC)C)=O)=CC=C1Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.945177 |