SpectraBase Compound ID | F2fTInpvKvf |
---|---|
InChI | InChI=1S/C10H9Cl3O/c11-9(6-10(12,13)7-14)8-4-2-1-3-5-8/h1-5,7,9H,6H2 |
InChIKey | BBTLJFYVORSTJN-UHFFFAOYSA-N |
Mol Weight | 251.54 g/mol |
Molecular Formula | C10H9Cl3O |
Exact Mass | 249.971898 g/mol |
SpectraBase Spectrum ID | JDA2wNx3Nto |
---|---|
Name | 2,2,4-Trichloro-4-phenylbutanal |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 249.971898009 u |
Formula | C10H9Cl3O |
InChI | InChI=1S/C10H9Cl3O/c11-9(6-10(12,13)7-14)8-4-2-1-3-5-8/h1-5,7,9H,6H2 |
InChIKey | BBTLJFYVORSTJN-UHFFFAOYSA-N |
Molecular Weight | 251.540 g/mol |
SMILES | C(C(CC(C=1C=CC=CC1)Cl)(Cl)Cl)=O |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.931447 |