| SpectraBase Compound ID | 6Xv0sAV5h8z |
|---|---|
| InChI | InChI=1S/C13H26O2/c1-4-6-8-9-10-12(3)15-13(14)11-7-5-2/h12H,4-11H2,1-3H3 |
| InChIKey | QLUDFRTWDGSCRJ-UHFFFAOYSA-N |
| Mol Weight | 214.35 g/mol |
| Molecular Formula | C13H26O2 |
| Exact Mass | 214.19328 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GousW9VAiGZ |
|---|---|
| Name | Pentanoic acid, 2-octyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 214.193280075 u |
| Formula | C13H26O2 |
| InChI | InChI=1S/C13H26O2/c1-4-6-8-9-10-12(3)15-13(14)11-7-5-2/h12H,4-11H2,1-3H3 |
| InChIKey | QLUDFRTWDGSCRJ-UHFFFAOYSA-N |
| Molecular Weight | 214.349 g/mol |
| SMILES | CCCCC(OC(CCCCCC)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.991623 |