| SpectraBase Spectrum ID |
IJjDuRlotKb |
| Name |
1,6-bis(3-Methoxy-3,3-pentamethylenepropionyl)-1,3,5-cycloheptatriene |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
400.261359635 u |
| Formula |
C25H36O4 |
| InChI |
InChI=1S/C25H36O4/c1-28-24(13-7-3-8-14-24)18-22(26)20-11-5-6-12-21(17-20)23(27)19-25(29-2)15-9-4-10-16-25/h5-6,11-12H,3-4,7-10,13-19H2,1-2H3 |
| InChIKey |
MBJLFPZUDPOHKE-UHFFFAOYSA-N |
| Molecular Weight |
400.559 g/mol |
| SMILES |
C=1(C(CC2(OC)CCCCC2)=O)CC(C(CC2(OC)CCCCC2)=O)=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.82623 |
