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.beta.-Alanine, N-(3-trifluoromethylbenzoyl)-, hexadecyl ester

View entire compound with spectra: 1 NMR

.beta.-Alanine, N-(3-trifluoromethylbenzoyl)-, hexadecyl ester
SpectraBase Compound ID GmQmOWhWXac
InChI InChI=1S/C27H42F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-34-25(32)19-20-31-26(33)23-17-16-18-24(22-23)27(28,29)30/h16-18,22H,2-15,19-21H2,1H3,(H,31,33)
InChIKey VRPAJFDLSKFMNL-UHFFFAOYSA-N
Mol Weight 485.6 g/mol
Molecular Formula C27H42F3NO3
Exact Mass 485.311679 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DsRz4KJWYWw
Name .beta.-Alanine, N-(3-trifluoromethylbenzoyl)-, hexadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 485.311678702 u
Formula C27H42F3NO3
InChI InChI=1S/C27H42F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-34-25(32)19-20-31-26(33)23-17-16-18-24(22-23)27(28,29)30/h16-18,22H,2-15,19-21H2,1H3,(H,31,33)
InChIKey VRPAJFDLSKFMNL-UHFFFAOYSA-N
Molecular Weight 485.632 g/mol
SMILES C1=C(C=CC=C1C(NCCC(OCCCCCCCCCCCCCCCC)=O)=O)C(F)(F)F