SpectraBase Spectrum ID |
ASF6XzbzZdX |
Name |
Phytyl eicosanoate |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
590.600181750 u |
Formula |
C40H78O2 |
InChI |
InChI=1S/C40H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33-40(41)42-35-34-39(6)32-26-31-38(5)30-25-29-37(4)28-24-27-36(2)3/h34,36-38H,7-33,35H2,1-6H3/b39-34+ |
InChIKey |
YFMVXAVIGSMESB-JQJRJOTLSA-N |
Molecular Weight |
591.062 g/mol |
SMILES |
C(CCCCCCCCCCCCCCCCCCC)(=O)OC\C=C\(CCCC(CCCC(CCCC(C)C)C)C)C |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.834872 |