| SpectraBase Compound ID | JdH4av6kT4N |
|---|---|
| InChI | InChI=1S/C7H12Cl2O2/c1-4-11-6(10)7(8,9)5(2)3/h5H,4H2,1-3H3 |
| InChIKey | JYPSGRUTYXLTNQ-UHFFFAOYSA-N |
| Mol Weight | 199.08 g/mol |
| Molecular Formula | C7H12Cl2O2 |
| Exact Mass | 198.021435 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | ES7Xx8L9fAq |
|---|---|
| Name | Butanoic acid, 2,2-dichloro-3-methyl-, ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 198.021435024 u |
| Formula | C7H12Cl2O2 |
| InChI | InChI=1S/C7H12Cl2O2/c1-4-11-6(10)7(8,9)5(2)3/h5H,4H2,1-3H3 |
| InChIKey | JYPSGRUTYXLTNQ-UHFFFAOYSA-N |
| Molecular Weight | 199.077 g/mol |
| SMILES | C(C(C(C)C)(Cl)Cl)(OCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.965981 |