| SpectraBase Compound ID | AkDeVHO1IiP |
|---|---|
| InChI | InChI=1S/C13H18O3/c1-3-9-15-10-11(2)16-13(14)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3 |
| InChIKey | MKFCIVQLIHXEON-UHFFFAOYSA-N |
| Mol Weight | 222.28 g/mol |
| Molecular Formula | C13H18O3 |
| Exact Mass | 222.125594 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Dljr2DBjFoE |
|---|---|
| Name | 1-Propoxypropan-2-yl benzoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 222.125594437 u |
| Formula | C13H18O3 |
| InChI | InChI=1S/C13H18O3/c1-3-9-15-10-11(2)16-13(14)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3 |
| InChIKey | MKFCIVQLIHXEON-UHFFFAOYSA-N |
| Molecular Weight | 222.284 g/mol |
| SMILES | C(C)(COCCC)OC(=O)C1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.935 |