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Phthalic acid, isobutyl 2,2,2-trifluoro-1-phenylethyl ester
SpectraBase Compound ID GoXkWQ0MUfY
InChI InChI=1S/C20H19F3O4/c1-13(2)12-26-18(24)15-10-6-7-11-16(15)19(25)27-17(20(21,22)23)14-8-4-3-5-9-14/h3-11,13,17H,12H2,1-2H3
InChIKey NULJIZNCIIFYQB-UHFFFAOYSA-N
Mol Weight 380.36 g/mol
Molecular Formula C20H19F3O4
Exact Mass 380.123544 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID uklHZAspdH
Name Phthalic acid, isobutyl 2,2,2-trifluoro-1-phenylethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 380.123543577 u
Formula C20H19F3O4
InChI InChI=1S/C20H19F3O4/c1-13(2)12-26-18(24)15-10-6-7-11-16(15)19(25)27-17(20(21,22)23)14-8-4-3-5-9-14/h3-11,13,17H,12H2,1-2H3
InChIKey NULJIZNCIIFYQB-UHFFFAOYSA-N
Molecular Weight 380.363 g/mol
SMILES C(C1=CC=CC=C1C(OC(C(F)(F)F)C1=CC=CC=C1)=O)(OCC(C)C)=O