| SpectraBase Compound ID | E3GIJX3BDWA |
|---|---|
| InChI | InChI=1S/C12H24O2/c1-4-5-6-9-12(13)14-10-7-8-11(2)3/h11H,4-10H2,1-3H3 |
| InChIKey | IZVWMVLDHOGHMJ-UHFFFAOYSA-N |
| Mol Weight | 200.32 g/mol |
| Molecular Formula | C12H24O2 |
| Exact Mass | 200.17763 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | LqPj7x6f701 |
|---|---|
| Name | Hexanoic acid, 4-methylpentyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 200.177630011 u |
| Formula | C12H24O2 |
| InChI | InChI=1S/C12H24O2/c1-4-5-6-9-12(13)14-10-7-8-11(2)3/h11H,4-10H2,1-3H3 |
| InChIKey | IZVWMVLDHOGHMJ-UHFFFAOYSA-N |
| Molecular Weight | 200.322 g/mol |
| SMILES | CC(C)CCCOC(=O)CCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.985125 |