| SpectraBase Compound ID | J5EdCPaNrqY |
|---|---|
| InChI | InChI=1S/C13H17ClO2/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9H,2-5,10H2,1H3 |
| InChIKey | WNIDDGDBCDWAIE-UHFFFAOYSA-N |
| Mol Weight | 240.73 g/mol |
| Molecular Formula | C13H17ClO2 |
| Exact Mass | 240.091707 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GUgalcFOC7l |
|---|---|
| Name | 4-Chlorobenzoic acid, hexyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 240.091707485 u |
| Formula | C13H17ClO2 |
| InChI | InChI=1S/C13H17ClO2/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9H,2-5,10H2,1H3 |
| InChIKey | WNIDDGDBCDWAIE-UHFFFAOYSA-N |
| Molecular Weight | 240.730 g/mol |
| SMILES | CCCCCCOC(=O)C=1C=CC(Cl)=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.877066 |