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Phthalic acid, pentyl 2,2,2-trifluoro-1-phenylethyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, pentyl 2,2,2-trifluoro-1-phenylethyl ester
SpectraBase Compound ID FipUun1W9iD
InChI InChI=1S/C21H21F3O4/c1-2-3-9-14-27-19(25)16-12-7-8-13-17(16)20(26)28-18(21(22,23)24)15-10-5-4-6-11-15/h4-8,10-13,18H,2-3,9,14H2,1H3
InChIKey WILXQYBNWBITRF-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 EwJNwYkvYIB
Name Phthalic acid, pentyl 2,2,2-trifluoro-1-phenylethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 394.139193641 u
Formula C21H21F3O4
InChI InChI=1S/C21H21F3O4/c1-2-3-9-14-27-19(25)16-12-7-8-13-17(16)20(26)28-18(21(22,23)24)15-10-5-4-6-11-15/h4-8,10-13,18H,2-3,9,14H2,1H3
InChIKey WILXQYBNWBITRF-UHFFFAOYSA-N
Molecular Weight 394.390 g/mol
SMILES C(C1=CC=CC=C1C(OC(C(F)(F)F)C1=CC=CC=C1)=O)(OCCCCC)=O