| SpectraBase Compound ID | IKvplNvpgDy |
|---|---|
| InChI | InChI=1S/C12H16O2/c1-9(2)10(3)14-12(13)11-7-5-4-6-8-11/h4-10H,1-3H3 |
| InChIKey | LTUYGFZKXSBLDW-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 | 449iFHfdeH9 |
|---|---|
| Name | Benzoic acid, 3-methylbutyl-2 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/c1-9(2)10(3)14-12(13)11-7-5-4-6-8-11/h4-10H,1-3H3 |
| InChIKey | LTUYGFZKXSBLDW-UHFFFAOYSA-N |
| Molecular Weight | 192.258 g/mol |
| SMILES | CC(C)C(C)OC(C1=CC=CC=C1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.915049 |