| SpectraBase Compound ID | 9bj5mx9Flku |
|---|---|
| InChI | InChI=1S/C13H26O2/c1-5-7-12(6-2)10-13(14)15-9-8-11(3)4/h11-12H,5-10H2,1-4H3 |
| InChIKey | KKNDWUUMHTXKKV-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 | BN9jk5J4dXM |
|---|---|
| Name | 3-Methylbutyl 2-ethylhexanoate |
| 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/c1-5-7-12(6-2)10-13(14)15-9-8-11(3)4/h11-12H,5-10H2,1-4H3 |
| InChIKey | KKNDWUUMHTXKKV-UHFFFAOYSA-N |
| Molecular Weight | 214.349 g/mol |
| SMILES | C(CC)(CCC)CC(=O)OCCC(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.966526 |