| SpectraBase Spectrum ID |
4IVKvlm1HAM |
| Name |
(3,5-di-Tert-butyl-4-hydroxy-phenyl)-5A-alpha-tocopherol |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
634.532496111 u |
| Formula |
C43H70O3 |
| InChI |
InChI=1S/C43H70O3/c1-28(2)17-14-18-29(3)19-15-20-30(4)21-16-23-43(13)24-22-34-35(38(44)31(5)32(6)40(34)46-43)25-33-26-36(41(7,8)9)39(45)37(27-33)42(10,11)12/h26-30,44-45H,14-25H2,1-13H3/t29-,30-,43-/m1/s1 |
| InChIKey |
GPLKXSZVEHKPBG-TVWQJLKLSA-N |
| Molecular Weight |
635.030 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(C1)C(C)(C)C)O)C(C)(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.870323 |
