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Diethylmalonic acid, octyl pentafluorobenzyl ester

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Diethylmalonic acid, octyl pentafluorobenzyl ester
SpectraBase Compound ID jVF9f5BKmg
InChI InChI=1S/C22H29F5O4/c1-4-7-8-9-10-11-12-30-20(28)22(5-2,6-3)21(29)31-13-14-15(23)17(25)19(27)18(26)16(14)24/h4-13H2,1-3H3
InChIKey RQYRMSRHYHJVHT-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 D1zzWaEKsJN
Name Diethylmalonic acid, octyl pentafluorobenzyl 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/c1-4-7-8-9-10-11-12-30-20(28)22(5-2,6-3)21(29)31-13-14-15(23)17(25)19(27)18(26)16(14)24/h4-13H2,1-3H3
InChIKey RQYRMSRHYHJVHT-UHFFFAOYSA-N
Molecular Weight 452.462 g/mol
SMILES CCC(C(OCCCCCCCC)=O)(C(OCC1=C(C(=C(C(=C1F)F)F)F)F)=O)CC