| SpectraBase Spectrum ID |
3vTdl6Z026F |
| Name |
(3-Tert-butyl-2-hydroxy-5-methyl-phenyl)-5A-alpha-tocopherol |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
592.485545918 u |
| Formula |
C40H64O3 |
| InChI |
InChI=1S/C40H64O3/c1-26(2)15-12-16-27(3)17-13-18-28(4)19-14-21-40(11)22-20-33-34(36(41)30(6)31(7)38(33)43-40)25-32-23-29(5)24-35(37(32)42)39(8,9)10/h23-24,26-28,41-42H,12-22,25H2,1-11H3/t27-,28-,40-/m1/s1 |
| InChIKey |
MPDMPEZIKSXKCX-NSMFHURGSA-N |
| Molecular Weight |
592.949 g/mol |
| SMILES |
C(C1=C2C(O[C@@](CCC[C@](C)(CCC[C@](C)(CCCC(C)C)[H])[H])(C)CC2)=C(C)C(C)=C1O)C=1C=C(C=C(C1O)C(C)(C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.819777 |
