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Phthalic acid, pentadecyl 4-trifluoromethoxybenzyl ester

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Phthalic acid, pentadecyl 4-trifluoromethoxybenzyl ester
SpectraBase Compound ID 8Ygq8kTXwxf
InChI InChI=1S/C31H41F3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-37-29(35)27-17-14-15-18-28(27)30(36)38-24-25-19-21-26(22-20-25)39-31(32,33)34/h14-15,17-22H,2-13,16,23-24H2,1H3
InChIKey XVNIQYXDLPXEML-UHFFFAOYSA-N
Mol Weight 550.7 g/mol
Molecular Formula C31H41F3O5
Exact Mass 550.290609 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8In7YOkYMh1
Name Phthalic acid, pentadecyl 4-trifluoromethoxybenzyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 550.290608904 u
Formula C31H41F3O5
InChI InChI=1S/C31H41F3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-37-29(35)27-17-14-15-18-28(27)30(36)38-24-25-19-21-26(22-20-25)39-31(32,33)34/h14-15,17-22H,2-13,16,23-24H2,1H3
InChIKey XVNIQYXDLPXEML-UHFFFAOYSA-N
Molecular Weight 550.659 g/mol
SMILES C1(COC(C2=CC=CC=C2C(OCCCCCCCCCCCCCCC)=O)=O)=CC=C(C=C1)OC(F)(F)F