| SpectraBase Compound ID | 1nW4NMyGZhf |
|---|---|
| InChI | InChI=1S/C12H15ClO2/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8H,2-4,9H2,1H3 |
| InChIKey | APVFEMBQOQUREJ-UHFFFAOYSA-N |
| Mol Weight | 226.7 g/mol |
| Molecular Formula | C12H15ClO2 |
| Exact Mass | 226.076057 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2jGN8ZtJOwU |
|---|---|
| Name | 4-Chlorobenzoic acid, pentyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 226.076057421 u |
| Formula | C12H15ClO2 |
| InChI | InChI=1S/C12H15ClO2/c1-2-3-4-9-15-12(14)10-5-7-11(13)8-6-10/h5-8H,2-4,9H2,1H3 |
| InChIKey | APVFEMBQOQUREJ-UHFFFAOYSA-N |
| Molecular Weight | 226.703 g/mol |
| SMILES | CCCCCOC(=O)C=1C=CC(Cl)=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.814822 |