| SpectraBase Compound ID | IntQw53WnYm |
|---|---|
| InChI | InChI=1S/C12H23ClO2/c1-2-3-4-5-8-11-15-12(14)9-6-7-10-13/h2-11H2,1H3 |
| InChIKey | PSTOZFWGSOOMNV-UHFFFAOYSA-N |
| Mol Weight | 234.77 g/mol |
| Molecular Formula | C12H23ClO2 |
| Exact Mass | 234.138658 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5jnrmXjZkiM |
|---|---|
| Name | 5-Chlorovaleric acid, heptyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 234.138657679 u |
| Formula | C12H23ClO2 |
| InChI | InChI=1S/C12H23ClO2/c1-2-3-4-5-8-11-15-12(14)9-6-7-10-13/h2-11H2,1H3 |
| InChIKey | PSTOZFWGSOOMNV-UHFFFAOYSA-N |
| Molecular Weight | 234.767 g/mol |
| SMILES | C(=O)(OCCCCCCC)CCCCCl |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.940734 |