SpectraBase Compound ID | FPjbDp6ZimF |
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InChI | InChI=1S/C13H22O3/c1-11(14)16-9-4-2-3-6-12-7-5-8-13(15)10-12/h12H,2-10H2,1H3 |
InChIKey | INSIKZHLKOYNOX-UHFFFAOYSA-N |
Mol Weight | 226.32 g/mol |
Molecular Formula | C13H22O3 |
Exact Mass | 226.156895 g/mol |
SpectraBase Spectrum ID | 8TozwrJD4MO |
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Name | 5-(3-Oxocyclohexyl)pentyl acetate |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 226.156894565 u |
Formula | C13H22O3 |
InChI | InChI=1S/C13H22O3/c1-11(14)16-9-4-2-3-6-12-7-5-8-13(15)10-12/h12H,2-10H2,1H3 |
InChIKey | INSIKZHLKOYNOX-UHFFFAOYSA-N |
Molecular Weight | 226.316 g/mol |
SMILES | C(=O)(OCCCCCC1CC(=O)CCC1)C |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.900967 |