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Phthalic acid, 4-trifluoromethylbenzyl pentyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 4-trifluoromethylbenzyl pentyl ester
SpectraBase Compound ID 3MpSC9O6v18
InChI InChI=1S/C21H21F3O4/c1-2-3-6-13-27-19(25)17-7-4-5-8-18(17)20(26)28-14-15-9-11-16(12-10-15)21(22,23)24/h4-5,7-12H,2-3,6,13-14H2,1H3
InChIKey CFRKLXQHAAVFGQ-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 DRgueIE76sM
Name Phthalic acid, 4-trifluoromethylbenzyl pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 394.139193641 u
Formula C21H21F3O4
InChI InChI=1S/C21H21F3O4/c1-2-3-6-13-27-19(25)17-7-4-5-8-18(17)20(26)28-14-15-9-11-16(12-10-15)21(22,23)24/h4-5,7-12H,2-3,6,13-14H2,1H3
InChIKey CFRKLXQHAAVFGQ-UHFFFAOYSA-N
Molecular Weight 394.390 g/mol
SMILES C1=CC=CC(=C1C(OCCCCC)=O)C(OCC1=CC=C(C=C1)C(F)(F)F)=O