| SpectraBase Compound ID | GqkXlKHWdlW |
|---|---|
| InChI | InChI=1S/C13H22O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,10,15-17H,7-8H2,1-4H3/b6-5+/t10-,12+,13+/m0/s1 |
| InChIKey | QASOACWKTAXFSE-FSEPPJMSSA-N |
| Mol Weight | 242.31 g/mol |
| Molecular Formula | C13H22O4 |
| Exact Mass | 242.151809 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | F6vnkIUtlnE |
|---|---|
| Name | (E)-4-((1R,2R,4S)-1,2,4-Trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C13H22O4 |
| InChI | InChI=1S/C13H22O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,10,15-17H,7-8H2,1-4H3/b6-5+/t10-,12+,13+/m0/s1 |
| InChIKey | QASOACWKTAXFSE-FSEPPJMSSA-N |
| Molecular Weight | 242.315 g/mol |
| SMILES | O[C@@]1(C[C@]([C@](C(C1)(C)C)(\C=C\C(=O)C)O)(O)C)[H] |
| SPLASH | splash10-004j-5930000000-2e2df0deb15179a75026 |
| Source of Spectrum | AT-33-3200-1 |
| Synonyms | (+-)-(1,2,4-Trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one (3E)-4-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]-3-buten-2-one (E)-4-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]-3-buten-2-one (E)-4-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-one (E)-4-[(1R,4S,6R)-2,2,6-trimethyl-1,4,6-tris(oxidanyl)cyclohexyl]but-3-en-2-one |
| Wiley ID | 836253 |