| SpectraBase Spectrum ID |
2bMXb5BQAsn |
| Name |
(+)-5-hydroxy-2-methyl-6-(diethoxymethyl)-1-cyclohexenecarbaldehyde (R)-mtpa ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
458.191623137 u |
| Formula |
C23H29F3O6 |
| InChI |
InChI=1S/C23H29F3O6/c1-5-30-20(31-6-2)19-17(14-27)15(3)12-13-18(19)32-21(28)22(29-4,23(24,25)26)16-10-8-7-9-11-16/h7-11,14,18-20H,5-6,12-13H2,1-4H3 |
| InChIKey |
GEDQQTNLRXRKJK-UHFFFAOYSA-N |
| Molecular Weight |
458.474 g/mol |
| SMILES |
C(C(OC1C(C(C=O)=C(CC1)C)C(OCC)OCC)=O)(C(F)(F)F)(C=1C=CC=CC1)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.854686 |
