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L-Valine, N-(4-methylbenzoyl)-, hexadecyl ester

View entire compound with spectra: 1 NMR

L-Valine, N-(4-methylbenzoyl)-, hexadecyl ester
SpectraBase Compound ID fa3Ia02DDu
InChI InChI=1S/C29H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-33-29(32)27(24(2)3)30-28(31)26-21-19-25(4)20-22-26/h19-22,24,27H,5-18,23H2,1-4H3,(H,30,31)
InChIKey UPXKYTXNECIPDU-UHFFFAOYSA-N
Mol Weight 459.7 g/mol
Molecular Formula C29H49NO3
Exact Mass 459.371244 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Gf5Wy0IfE54
Name L-Valine, N-(4-methylbenzoyl)-, hexadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 459.371244439 u
Formula C29H49NO3
InChI InChI=1S/C29H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-33-29(32)27(24(2)3)30-28(31)26-21-19-25(4)20-22-26/h19-22,24,27H,5-18,23H2,1-4H3,(H,30,31)
InChIKey UPXKYTXNECIPDU-UHFFFAOYSA-N
Molecular Weight 459.715 g/mol
SMILES C1(=CC=C(C=C1)C(NC(C(C)C)C(=O)OCCCCCCCCCCCCCCCC)=O)C