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beta-Tocopherol

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

beta-Tocopherol
SpectraBase Compound ID FS2zRt2Yc6U
InChI InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
InChIKey WGVKWNUPNGFDFJ-DQCZWYHMSA-N
Mol Weight 416.7 g/mol
Molecular Formula C28H48O2
Exact Mass 416.365431 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Ckedlwvm6tN
Name beta-Tocopherol
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 416.365430784 u
Formula C28H48O2
InChI InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
InChIKey WGVKWNUPNGFDFJ-DQCZWYHMSA-N
Molecular Weight 416.690 g/mol
SMILES C=1(O)C(=C2CC[C@@](C)(CCC[C@](C)(CCC[C@](C)(CCCC(C)C)[H])[H])OC2=C(C1)C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.862246