| SpectraBase Compound ID | IHcnt5amXIy |
|---|---|
| InChI | InChI=1S/C8H9Cl3O2/c1-3-5-6(4-2)13-7(12)8(9,10)11/h6H,4H2,1-2H3 |
| InChIKey | ALHKHMGMXWSIDK-UHFFFAOYSA-N |
| Mol Weight | 243.52 g/mol |
| Molecular Formula | C8H9Cl3O2 |
| Exact Mass | 241.966813 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | B7ZGRjr9sfv |
|---|---|
| Name | Trichloroacetic acid, hex-4-yn-3-yl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 241.966812628 u |
| Formula | C8H9Cl3O2 |
| InChI | InChI=1S/C8H9Cl3O2/c1-3-5-6(4-2)13-7(12)8(9,10)11/h6H,4H2,1-2H3 |
| InChIKey | ALHKHMGMXWSIDK-UHFFFAOYSA-N |
| Molecular Weight | 243.517 g/mol |
| SMILES | C(C(OC(CC)C#CC)=O)(Cl)(Cl)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.92488 |