| SpectraBase Compound ID | HQAOxMpXVbJ |
|---|---|
| InChI | InChI=1S/C12H22O3/c1-9(13)15-12(5,6)10(14)7-8-11(2,3)4/h7-8H2,1-6H3 |
| InChIKey | UZHDYQGVGPBGKP-UHFFFAOYSA-N |
| Mol Weight | 214.3 g/mol |
| Molecular Formula | C12H22O3 |
| Exact Mass | 214.156895 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CNtZHVxETLt |
|---|---|
| Name | 2- and 4-Acetoxy-2,6,6-trimethyl-3-heptanone |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 214.156894565 u |
| Formula | C12H22O3 |
| InChI | InChI=1S/C12H22O3/c1-9(13)15-12(5,6)10(14)7-8-11(2,3)4/h7-8H2,1-6H3 |
| InChIKey | UZHDYQGVGPBGKP-UHFFFAOYSA-N |
| Molecular Weight | 214.305 g/mol |
| SMILES | C(OC(=O)C)(C(=O)CCC(C)(C)C)(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.863357 |