| SpectraBase Spectrum ID |
1L4DHG3IBgL |
| Name |
Diethyl 2-bromo-8-hydroxy-8-phenyloct-1-ene-6-yne-4,4-dicarboxylate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
422.072886836 u |
| Formula |
C20H23BrO5 |
| InChI |
InChI=1S/C20H23BrO5/c1-4-25-18(23)20(14-15(3)21,19(24)26-5-2)13-9-12-17(22)16-10-7-6-8-11-16/h6-8,10-11,17,22H,3-5,13-14H2,1-2H3 |
| InChIKey |
HTVMNFKXWGATIN-UHFFFAOYSA-N |
| Molecular Weight |
423.303 g/mol |
| SMILES |
C(C(=O)OCC)(C(=O)OCC)(CC(=C)Br)CC#CC(C=1C=CC=CC1)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.945201 |
