| SpectraBase Compound ID | 1TGE2S1A0BG |
|---|---|
| InChI | InChI=1S/C11H16O2/c1-8(2)11(4,5)10(13)7-6-9(3)12/h8H,1-5H3 |
| InChIKey | UJBNAMSJNYDAJG-UHFFFAOYSA-N |
| Mol Weight | 180.25 g/mol |
| Molecular Formula | C11H16O2 |
| Exact Mass | 180.11503 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 4e0m4sebv4L |
|---|---|
| Name | 3-Octyne-2,5-dione, 6,6,7-trimethyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 180.115029753 u |
| Formula | C11H16O2 |
| InChI | InChI=1S/C11H16O2/c1-8(2)11(4,5)10(13)7-6-9(3)12/h8H,1-5H3 |
| InChIKey | UJBNAMSJNYDAJG-UHFFFAOYSA-N |
| Molecular Weight | 180.247 g/mol |
| SMILES | C(C(C(C)C)(C)C)(C#CC(C)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.826033 |