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Terephthalic acid, hexadecyl 2,2,3,3,3-pentafluoropropyl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, hexadecyl 2,2,3,3,3-pentafluoropropyl ester
SpectraBase Compound ID 4hWDgr4K9rP
InChI InChI=1S/C27H39F5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-35-24(33)22-16-18-23(19-17-22)25(34)36-21-26(28,29)27(30,31)32/h16-19H,2-15,20-21H2,1H3
InChIKey KSNKRRYXDPRVAR-UHFFFAOYSA-N
Mol Weight 522.6 g/mol
Molecular Formula C27H39F5O4
Exact Mass 522.276851 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6p5yzZ1BdKS
Name Terephthalic acid, hexadecyl 2,2,3,3,3-pentafluoropropyl ester
Comments Computed using HOSE algorithm
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Exact Mass 522.276850547 u
Formula C27H39F5O4
InChI InChI=1S/C27H39F5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-35-24(33)22-16-18-23(19-17-22)25(34)36-21-26(28,29)27(30,31)32/h16-19H,2-15,20-21H2,1H3
InChIKey KSNKRRYXDPRVAR-UHFFFAOYSA-N
Molecular Weight 522.597 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCCCCCCCCCCCCCC)=O)C(OCC(C(F)(F)F)(F)F)=O