| SpectraBase Compound ID | vaXKJtD6vY |
|---|---|
| InChI | InChI=1S/C15H21ClO2/c16-12-6-1-2-7-13-18-15(17)11-10-14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-13H2 |
| InChIKey | ZHTKVNVKKMBGOO-UHFFFAOYSA-N |
| Mol Weight | 268.78 g/mol |
| Molecular Formula | C15H21ClO2 |
| Exact Mass | 268.123008 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | BhdX2UNNLhv |
|---|---|
| Name | 3-Phenylpropionic acid, 6-chlorohexyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 268.123007614 u |
| Formula | C15H21ClO2 |
| InChI | InChI=1S/C15H21ClO2/c16-12-6-1-2-7-13-18-15(17)11-10-14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-13H2 |
| InChIKey | ZHTKVNVKKMBGOO-UHFFFAOYSA-N |
| SMILES | C(CC1=CC=CC=C1)C(=O)OCCCCCCCl |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.906874 |