| SpectraBase Compound ID | CV1vCgCUPud |
|---|---|
| InChI | InChI=1S/C13H22O2/c1-5-7-9-12(10-11(3)4)15-13(14)8-6-2/h11-12H,5-6,8,10H2,1-4H3 |
| InChIKey | PGGRYTIUNQVTQV-UHFFFAOYSA-N |
| Mol Weight | 210.32 g/mol |
| Molecular Formula | C13H22O2 |
| Exact Mass | 210.16198 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | BXUPpJ53REl |
|---|---|
| Name | Butanoic acid, 2-methyloct-5-yn-4-yl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 210.161979946 u |
| Formula | C13H22O2 |
| InChI | InChI=1S/C13H22O2/c1-5-7-9-12(10-11(3)4)15-13(14)8-6-2/h11-12H,5-6,8,10H2,1-4H3 |
| InChIKey | PGGRYTIUNQVTQV-UHFFFAOYSA-N |
| Molecular Weight | 210.317 g/mol |
| SMILES | CCCC(OC(CC(C)C)C#CCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.966836 |