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Phthalic acid, pentadecyl 2-trifluoromethylbenzyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, pentadecyl 2-trifluoromethylbenzyl ester
SpectraBase Compound ID 5ndQTs8aDI4
InChI InChI=1S/C31H41F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-23-37-29(35)26-20-15-16-21-27(26)30(36)38-24-25-19-14-17-22-28(25)31(32,33)34/h14-17,19-22H,2-13,18,23-24H2,1H3
InChIKey IQSHXBPXGKZCNS-UHFFFAOYSA-N
Mol Weight 534.7 g/mol
Molecular Formula C31H41F3O4
Exact Mass 534.295694 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5sIBgSaIcde
Name Phthalic acid, pentadecyl 2-trifluoromethylbenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 534.295694285 u
Formula C31H41F3O4
InChI InChI=1S/C31H41F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-23-37-29(35)26-20-15-16-21-27(26)30(36)38-24-25-19-14-17-22-28(25)31(32,33)34/h14-17,19-22H,2-13,18,23-24H2,1H3
InChIKey IQSHXBPXGKZCNS-UHFFFAOYSA-N
Molecular Weight 534.660 g/mol
SMILES C(C1=CC=CC=C1C(OCC=1C=CC=CC1C(F)(F)F)=O)(OCCCCCCCCCCCCCCC)=O