SpectraBase Compound ID | 98M50zUbLHx |
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InChI | InChI=1S/C11H16O2/c1-11(13,9-12)8-7-10-5-3-2-4-6-10/h5,12-13H,2-4,6,9H2,1H3 |
InChIKey | DIPMYXORGDBKRX-UHFFFAOYSA-N |
Mol Weight | 180.25 g/mol |
Molecular Formula | C11H16O2 |
Exact Mass | 180.11503 g/mol |
SpectraBase Spectrum ID | 4npcgl9ixr4 |
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Name | 4-Cyclohex-1-enyl-2-methylbut-3-yne-1,2-diol |
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/c1-11(13,9-12)8-7-10-5-3-2-4-6-10/h5,12-13H,2-4,6,9H2,1H3 |
InChIKey | DIPMYXORGDBKRX-UHFFFAOYSA-N |
Molecular Weight | 180.247 g/mol |
SMILES | C(O)(C)(CO)C#CC1=CCCCC1 |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.850212 |