| SpectraBase Compound ID | HuIFDqcC2KP |
|---|---|
| InChI | InChI=1S/C12H16O2/c1-2-3-5-10-12(13)14-11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3 |
| InChIKey | SOOXQKVMQBCEGW-UHFFFAOYSA-N |
| Mol Weight | 192.26 g/mol |
| Molecular Formula | C12H16O2 |
| Exact Mass | 192.11503 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | H2sIrfpyHSR |
|---|---|
| Name | Hexanoic acid, phenyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 192.115029753 u |
| Formula | C12H16O2 |
| InChI | InChI=1S/C12H16O2/c1-2-3-5-10-12(13)14-11-8-6-4-7-9-11/h4,6-9H,2-3,5,10H2,1H3 |
| InChIKey | SOOXQKVMQBCEGW-UHFFFAOYSA-N |
| Molecular Weight | 192.258 g/mol |
| SMILES | C(OC1=CC=CC=C1)(CCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.939628 |