| SpectraBase Compound ID | GoSXQZiGnlK |
|---|---|
| InChI | InChI=1S/C12H16O2/c1-3-7-10(2)14-12(13)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3 |
| InChIKey | COTNRKBHSLVYBC-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 | HBQ3ihur1XD |
|---|---|
| Name | Benzoic acid, pent-2-yl 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/c1-3-7-10(2)14-12(13)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3 |
| InChIKey | COTNRKBHSLVYBC-UHFFFAOYSA-N |
| Molecular Weight | 192.258 g/mol |
| SMILES | C1=C(C=CC=C1)C(=O)OC(C)CCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.863415 |