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Perfluorooctanoic acid, 3,4-dimethylphenyl ester

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Perfluorooctanoic acid, 3,4-dimethylphenyl ester
SpectraBase Compound ID L094TL8wgyc
InChI InChI=1S/C16H9F15O2/c1-6-3-4-8(5-7(6)2)33-9(32)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h3-5H,1-2H3
InChIKey JWQWOHHNVYMSHM-UHFFFAOYSA-N
Mol Weight 518.22 g/mol
Molecular Formula C16H9F15O2
Exact Mass 518.036302 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID D2F0FLB47wm
Name Perfluorooctanoic acid, 3,4-dimethylphenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 518.036301973 u
Formula C16H9F15O2
InChI InChI=1S/C16H9F15O2/c1-6-3-4-8(5-7(6)2)33-9(32)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h3-5H,1-2H3
InChIKey JWQWOHHNVYMSHM-UHFFFAOYSA-N
Molecular Weight 518.222 g/mol
SMILES C(F)(C(C(F)(F)C(F)(C(F)(C(C(F)(F)C(OC1=CC(=C(C=C1)C)C)=O)(F)F)F)F)(F)F)(F)F