| SpectraBase Compound ID | 3zQ2yH3lgwd |
|---|---|
| InChI | InChI=1S/C6H9Cl3O2/c1-4(5(10)11-2)3-6(7,8)9/h4H,3H2,1-2H3 |
| InChIKey | OVRCUXGUFNYSTQ-UHFFFAOYSA-N |
| Mol Weight | 219.49 g/mol |
| Molecular Formula | C6H9Cl3O2 |
| Exact Mass | 217.966813 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 6oYX1EUVf4Q |
|---|---|
| Name | Butanoic acid, 4,4,4,-trichloro-2-methyl-, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 217.966812628 u |
| Formula | C6H9Cl3O2 |
| InChI | InChI=1S/C6H9Cl3O2/c1-4(5(10)11-2)3-6(7,8)9/h4H,3H2,1-2H3 |
| InChIKey | OVRCUXGUFNYSTQ-UHFFFAOYSA-N |
| Molecular Weight | 219.495 g/mol |
| SMILES | C(C(C(OC)=O)C)C(Cl)(Cl)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.849792 |