| SpectraBase Spectrum ID |
794lufIj1MU |
| Name |
1,3-Dioxan-4-one, 2-(1,1-dimethylethyl)-6-methyl-6-propyl-, (2R-trans)- |
| 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/c1-6-7-12(5)8-9(13)14-10(15-12)11(2,3)4/h10H,6-8H2,1-5H3/t10-,12-/m0/s1 |
| InChIKey |
PTTLXKVEZFHUQG-JQWIXIFHSA-N |
| Molecular Weight |
214.305 g/mol |
| SMILES |
[C@]1(OC(C[C@@](O1)(CCC)C)=O)(C(C)(C)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.966491 |
