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Phthalic acid, hexadecyl 2-trifluoromethylbenzyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, hexadecyl 2-trifluoromethylbenzyl ester
SpectraBase Compound ID AGU2AyYJcBD
InChI InChI=1S/C32H43F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24-38-30(36)27-21-16-17-22-28(27)31(37)39-25-26-20-15-18-23-29(26)32(33,34)35/h15-18,20-23H,2-14,19,24-25H2,1H3
InChIKey PKZIANHZQZOTMI-UHFFFAOYSA-N
Mol Weight 548.7 g/mol
Molecular Formula C32H43F3O4
Exact Mass 548.311344 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IjVnaUaFI0W
Name Phthalic acid, hexadecyl 2-trifluoromethylbenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 548.311344350 u
Formula C32H43F3O4
InChI InChI=1S/C32H43F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-24-38-30(36)27-21-16-17-22-28(27)31(37)39-25-26-20-15-18-23-29(26)32(33,34)35/h15-18,20-23H,2-14,19,24-25H2,1H3
InChIKey PKZIANHZQZOTMI-UHFFFAOYSA-N
Molecular Weight 548.687 g/mol
SMILES C(C1=CC=CC=C1C(OCC=1C=CC=CC1C(F)(F)F)=O)(OCCCCCCCCCCCCCCCC)=O