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Sebacic acid, heptyl 1-(pentafluorophenyl)ethyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, heptyl 1-(pentafluorophenyl)ethyl ester
SpectraBase Compound ID IrJ3cKfUM1m
InChI InChI=1S/C25H35F5O4/c1-3-4-5-10-13-16-33-18(31)14-11-8-6-7-9-12-15-19(32)34-17(2)20-21(26)23(28)25(30)24(29)22(20)27/h17H,3-16H2,1-2H3
InChIKey AQGFBYBXBFQIGU-UHFFFAOYSA-N
Mol Weight 494.5 g/mol
Molecular Formula C25H35F5O4
Exact Mass 494.24555 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AK3077Uu9Bb
Name Sebacic acid, heptyl 1-(pentafluorophenyl)ethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 494.245550418 u
Formula C25H35F5O4
InChI InChI=1S/C25H35F5O4/c1-3-4-5-10-13-16-33-18(31)14-11-8-6-7-9-12-15-19(32)34-17(2)20-21(26)23(28)25(30)24(29)22(20)27/h17H,3-16H2,1-2H3
InChIKey AQGFBYBXBFQIGU-UHFFFAOYSA-N
Molecular Weight 494.543 g/mol
SMILES C(CCCCCCC(OCCCCCCC)=O)CC(OC(C=1C(F)=C(C(=C(F)C1F)F)F)C)=O