| SpectraBase Compound ID | CiGe0jKb6sz |
|---|---|
| InChI | InChI=1S/C7H9Cl3O2/c1-5(2)3-4-12-6(11)7(8,9)10/h3H,4H2,1-2H3 |
| InChIKey | NYRNTCPRCWEVKU-UHFFFAOYSA-N |
| Mol Weight | 231.51 g/mol |
| Molecular Formula | C7H9Cl3O2 |
| Exact Mass | 229.966813 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5PYiONh5TZf |
|---|---|
| Name | Trichloroacetic acid, 3-methylbut-2-enyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 229.966812628 u |
| Formula | C7H9Cl3O2 |
| InChI | InChI=1S/C7H9Cl3O2/c1-5(2)3-4-12-6(11)7(8,9)10/h3H,4H2,1-2H3 |
| InChIKey | NYRNTCPRCWEVKU-UHFFFAOYSA-N |
| Molecular Weight | 231.506 g/mol |
| SMILES | C(C(OCC=C(C)C)=O)(Cl)(Cl)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.962761 |