| SpectraBase Compound ID | 9IE7tzMq6Ed |
|---|---|
| InChI | InChI=1S/C12H14Cl2O2/c13-8-6-11(14)7-9-16-12(15)10-4-2-1-3-5-10/h1-5,11H,6-9H2 |
| InChIKey | IBJYWOZLBVBSHK-UHFFFAOYSA-N |
| Mol Weight | 261.15 g/mol |
| Molecular Formula | C12H14Cl2O2 |
| Exact Mass | 260.037085 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | Cccnhou2PHK |
|---|---|
| Name | 3,5-Dichloro-1-pentanol, benzoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 260.037085089 u |
| Formula | C12H14Cl2O2 |
| InChI | InChI=1S/C12H14Cl2O2/c13-8-6-11(14)7-9-16-12(15)10-4-2-1-3-5-10/h1-5,11H,6-9H2 |
| InChIKey | IBJYWOZLBVBSHK-UHFFFAOYSA-N |
| Molecular Weight | 261.148 g/mol |
| SMILES | C(=O)(C=1C=CC=CC1)OCCC(CCCl)Cl |
| Spectrum/Structure Validation Score (Raman) | 0.973473 |