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Phthalic acid, pentyl 2-trifluoromethylbenzyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, pentyl 2-trifluoromethylbenzyl ester
SpectraBase Compound ID KU65OTEMTfL
InChI InChI=1S/C21H21F3O4/c1-2-3-8-13-27-19(25)16-10-5-6-11-17(16)20(26)28-14-15-9-4-7-12-18(15)21(22,23)24/h4-7,9-12H,2-3,8,13-14H2,1H3
InChIKey PVGSUBIKWITIOZ-UHFFFAOYSA-N
Mol Weight 394.39 g/mol
Molecular Formula C21H21F3O4
Exact Mass 394.139194 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8ALnXgcJmHX
Name Phthalic acid, pentyl 2-trifluoromethylbenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 394.139193641 u
Formula C21H21F3O4
InChI InChI=1S/C21H21F3O4/c1-2-3-8-13-27-19(25)16-10-5-6-11-17(16)20(26)28-14-15-9-4-7-12-18(15)21(22,23)24/h4-7,9-12H,2-3,8,13-14H2,1H3
InChIKey PVGSUBIKWITIOZ-UHFFFAOYSA-N
Molecular Weight 394.390 g/mol
SMILES C(C1=CC=CC=C1C(OCC=1C=CC=CC1C(F)(F)F)=O)(OCCCCC)=O