| SpectraBase Compound ID | I5ulIANTRt5 |
|---|---|
| InChI | InChI=1S/C7H13BrO2/c1-4-6(8)7(9)10-5(2)3/h5-6H,4H2,1-3H3 |
| InChIKey | XSRQGXVWFDYHQT-UHFFFAOYSA-N |
| Mol Weight | 209.08 g/mol |
| Molecular Formula | C7H13BrO2 |
| Exact Mass | 208.009893 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DRdAnvTt44i |
|---|---|
| Name | Butyric acid, 2-bromo-, 1-methylethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 208.009892657 u |
| Formula | C7H13BrO2 |
| InChI | InChI=1S/C7H13BrO2/c1-4-6(8)7(9)10-5(2)3/h5-6H,4H2,1-3H3 |
| InChIKey | XSRQGXVWFDYHQT-UHFFFAOYSA-N |
| Molecular Weight | 209.083 g/mol |
| SMILES | CCC(C(OC(C)C)=O)Br |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.983811 |