| SpectraBase Compound ID | 1oUWWaAGizp |
|---|---|
| InChI | InChI=1S/C12H16O3/c13-9-5-2-6-10-15-12(14)11-7-3-1-4-8-11/h1,3-4,7-8,13H,2,5-6,9-10H2 |
| InChIKey | ZDFJGZURXDDEHQ-UHFFFAOYSA-N |
| Mol Weight | 208.26 g/mol |
| Molecular Formula | C12H16O3 |
| Exact Mass | 208.109944 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1HkprAJvoWR |
|---|---|
| Name | 1,5-Pentanediol, monobenzoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 208.109944372 u |
| Formula | C12H16O3 |
| InChI | InChI=1S/C12H16O3/c13-9-5-2-6-10-15-12(14)11-7-3-1-4-8-11/h1,3-4,7-8,13H,2,5-6,9-10H2 |
| InChIKey | ZDFJGZURXDDEHQ-UHFFFAOYSA-N |
| Molecular Weight | 208.257 g/mol |
| SMILES | C(OCCCCCO)(=O)C1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.956916 |