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Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl 4-bromophenyl ester

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Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl 4-bromophenyl ester
SpectraBase Compound ID KBHpGUQcTAS
InChI InChI=1S/C16H13BrF8O4/c17-9-4-6-10(7-5-9)29-12(27)3-1-2-11(26)28-8-14(20,21)16(24,25)15(22,23)13(18)19/h4-7,13H,1-3,8H2
InChIKey XNERHNYDEGZQGY-UHFFFAOYSA-N
Mol Weight 501.17 g/mol
Molecular Formula C16H13BrF8O4
Exact Mass 499.986947 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FKideCHKdzk
Name Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl 4-bromophenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 499.986947199 u
Formula C16H13BrF8O4
InChI InChI=1S/C16H13BrF8O4/c17-9-4-6-10(7-5-9)29-12(27)3-1-2-11(26)28-8-14(20,21)16(24,25)15(22,23)13(18)19/h4-7,13H,1-3,8H2
InChIKey XNERHNYDEGZQGY-UHFFFAOYSA-N
Molecular Weight 501.167 g/mol
SMILES C(CCC(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)=O)C(OC=1C=CC(=CC1)Br)=O