| SpectraBase Compound ID | 8qrgpsPDJB5 |
|---|---|
| InChI | InChI=1S/C15H21ClO2/c16-12-8-3-1-2-4-9-13-18-15(17)14-10-6-5-7-11-14/h5-7,10-11H,1-4,8-9,12-13H2 |
| InChIKey | VRKHAMQZTBNMEV-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 | HH9XrhpapHM |
|---|---|
| Name | Benzoic acid, 8-chlorooctyl 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/c16-12-8-3-1-2-4-9-13-18-15(17)14-10-6-5-7-11-14/h5-7,10-11H,1-4,8-9,12-13H2 |
| InChIKey | VRKHAMQZTBNMEV-UHFFFAOYSA-N |
| SMILES | C(CCCCCCCOC(C1=CC=CC=C1)=O)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.926167 |