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Sebacic acid, butyl 1-(pentafluorophenyl)ethyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, butyl 1-(pentafluorophenyl)ethyl ester
SpectraBase Compound ID EhFZppL8bVk
InChI InChI=1S/C22H29F5O4/c1-3-4-13-30-15(28)11-9-7-5-6-8-10-12-16(29)31-14(2)17-18(23)20(25)22(27)21(26)19(17)24/h14H,3-13H2,1-2H3
InChIKey BKOWYFGYFGIDRE-UHFFFAOYSA-N
Mol Weight 452.46 g/mol
Molecular Formula C22H29F5O4
Exact Mass 452.1986 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID B5lB7FYfsn1
Name Sebacic acid, butyl 1-(pentafluorophenyl)ethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 452.198600225 u
Formula C22H29F5O4
InChI InChI=1S/C22H29F5O4/c1-3-4-13-30-15(28)11-9-7-5-6-8-10-12-16(29)31-14(2)17-18(23)20(25)22(27)21(26)19(17)24/h14H,3-13H2,1-2H3
InChIKey BKOWYFGYFGIDRE-UHFFFAOYSA-N
Molecular Weight 452.462 g/mol
SMILES C(CCCCCCC(OCCCC)=O)CC(OC(C=1C(F)=C(C(=C(F)C1F)F)F)C)=O