| SpectraBase Compound ID | CbL3dakgzDY |
|---|---|
| InChI | InChI=1S/C12H15BrO2/c1-9(2)7-8-15-12(14)10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3 |
| InChIKey | TWNZHAYKUBZHIF-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 | AvrgJo84bwL |
|---|---|
| Name | 4-Bromobenzoic acid, 3-methylbutyl 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/c1-9(2)7-8-15-12(14)10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3 |
| InChIKey | TWNZHAYKUBZHIF-UHFFFAOYSA-N |
| SMILES | C1=C(C=CC(=C1)C(=O)OCCC(C)C)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.821399 |