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Phthalic acid, hexyl 1-(pentafluorophenyl)ethyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, hexyl 1-(pentafluorophenyl)ethyl ester
SpectraBase Compound ID LOrHgSfjj9j
InChI InChI=1S/C22H21F5O4/c1-3-4-5-8-11-30-21(28)13-9-6-7-10-14(13)22(29)31-12(2)15-16(23)18(25)20(27)19(26)17(15)24/h6-7,9-10,12H,3-5,8,11H2,1-2H3
InChIKey NKQMCSRQWQJYAH-UHFFFAOYSA-N
Mol Weight 444.4 g/mol
Molecular Formula C22H21F5O4
Exact Mass 444.136 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4jzTM4yJuLT
Name Phthalic acid, hexyl 1-(pentafluorophenyl)ethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 444.135999967 u
Formula C22H21F5O4
InChI InChI=1S/C22H21F5O4/c1-3-4-5-8-11-30-21(28)13-9-6-7-10-14(13)22(29)31-12(2)15-16(23)18(25)20(27)19(26)17(15)24/h6-7,9-10,12H,3-5,8,11H2,1-2H3
InChIKey NKQMCSRQWQJYAH-UHFFFAOYSA-N
Molecular Weight 444.398 g/mol
SMILES C1=CC(=C(C=C1)C(=O)OC(C)C1=C(C(=C(C(=C1F)F)F)F)F)C(=O)OCCCCCC