| SpectraBase Spectrum ID |
6B33h2TQs6L |
| Name |
1-(Bromomethyl)-4-[(1S,2R,3S)-1,3-diallyloxy-2-(allyloxymethyl)-4,4,4,-trifluorobutyl]benzene |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
462.101742183 u |
| Formula |
C21H26BrF3O3 |
| InChI |
InChI=1S/C21H26BrF3O3/c1-4-11-26-15-18(20(21(23,24)25)28-13-6-3)19(27-12-5-2)17-9-7-16(14-22)8-10-17/h4-10,18-20H,1-3,11-15H2/t18-,19-,20+/m1/s1 |
| InChIKey |
MIXHIKUAHLTLKK-AQNXPRMDSA-N |
| Molecular Weight |
463.335 g/mol |
| SMILES |
C=1([C@@](OCC=C)([C@@](COCC=C)([C@@](C(F)(F)F)(OCC=C)[H])[H])[H])C=CC(CBr)=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.94134 |
![1-(Bromomethyl)-4-[(1S,2R,3S)-1,3-diallyloxy-2-(allyloxymethyl)-4,4,4,-trifluorobutyl]benzene](/api/spectrum/6B33h2TQs6L/structure.png?h=300&w=458 "1-(Bromomethyl)-4-[(1S,2R,3S)-1,3-diallyloxy-2-(allyloxymethyl)-4,4,4,-trifluorobutyl]benzene")
