| SpectraBase Compound ID | 3iff50YiMEy |
|---|---|
| InChI | InChI=1S/C8H15BrO2/c1-7(5-6-9)3-4-8(10)11-2/h7H,3-6H2,1-2H3/t7-/m0/s1 |
| InChIKey | INPIXQOEAFBKGN-ZETCQYMHSA-N |
| Mol Weight | 223.11 g/mol |
| Molecular Formula | C8H15BrO2 |
| Exact Mass | 222.025543 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 696iSZeuyw3 |
|---|---|
| Name | Methyl (4S)-6-bromo-4-methylhexanoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 222.025542721 u |
| Formula | C8H15BrO2 |
| InChI | InChI=1S/C8H15BrO2/c1-7(5-6-9)3-4-8(10)11-2/h7H,3-6H2,1-2H3/t7-/m0/s1 |
| InChIKey | INPIXQOEAFBKGN-ZETCQYMHSA-N |
| Molecular Weight | 223.110 g/mol |
| SMILES | C(=O)(CC[C@@](CCBr)(C)[H])OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.985985 |