| SpectraBase Spectrum ID |
3MEcWMoaCgV |
| Name |
2,3,6,7-Tetra-N-0heptyl-1,4,5,8,4A,8A,9A,10A-octahydro-9,10-anthraquinone |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
608.553231556 u |
| Formula |
C42H72O2 |
| InChI |
InChI=1S/C42H72O2/c1-5-9-13-17-21-25-33-29-37-38(30-34(33)26-22-18-14-10-6-2)42(44)40-32-36(28-24-20-16-12-8-4)35(31-39(40)41(37)43)27-23-19-15-11-7-3/h37-40H,5-32H2,1-4H3 |
| InChIKey |
HJKRWTKLODVCPK-UHFFFAOYSA-N |
| Molecular Weight |
609.036 g/mol |
| SMILES |
C12C(C(=O)C3C(C2=O)CC(=C(CCCCCCC)C3)CCCCCCC)CC(=C(C1)CCCCCCC)CCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.944016 |
