| SpectraBase Spectrum ID |
HwbW5TVX8ea |
| Name |
1,3-Diphenyl-2,4-bis(4-T-butylphenyl)but-2-en-1,4-dione isomer |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
500.271530397 u |
| Formula |
C36H36O2 |
| InChI |
InChI=1S/C36H36O2/c1-35(2,3)29-21-17-26(18-22-29)32(33(37)27-15-11-8-12-16-27)31(25-13-9-7-10-14-25)34(38)28-19-23-30(24-20-28)36(4,5)6/h7-24H,1-6H3/b32-31+ |
| InChIKey |
NQDOIEZXIQJPDQ-QNEJGDQOSA-N |
| Molecular Weight |
500.682 g/mol |
| SMILES |
C(\C(=C\(C(=O)C=1C=CC=CC1)C1=CC=C(C(C)(C)C)C=C1)C1=CC=CC=C1)(C=1C=CC(C(C)(C)C)=CC1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.959573 |
