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Diethylmalonic acid, 2,2,3,3,4,4,5,5-octafluoropentyl hexadecyl ester

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Diethylmalonic acid, 2,2,3,3,4,4,5,5-octafluoropentyl hexadecyl ester
SpectraBase Compound ID LNW3fB4bVdS
InChI InChI=1S/C28H46F8O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39-23(37)25(5-2,6-3)24(38)40-21-26(31,32)28(35,36)27(33,34)22(29)30/h22H,4-21H2,1-3H3
InChIKey FTWCBGRWQBGSRC-UHFFFAOYSA-N
Mol Weight 598.7 g/mol
Molecular Formula C28H46F8O4
Exact Mass 598.326835 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CnMc1PmDCo1
Name Diethylmalonic acid, 2,2,3,3,4,4,5,5-octafluoropentyl hexadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 598.326835261 u
Formula C28H46F8O4
InChI InChI=1S/C28H46F8O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39-23(37)25(5-2,6-3)24(38)40-21-26(31,32)28(35,36)27(33,34)22(29)30/h22H,4-21H2,1-3H3
InChIKey FTWCBGRWQBGSRC-UHFFFAOYSA-N
Molecular Weight 598.659 g/mol
SMILES C(C(C(OCCCCCCCCCCCCCCCC)=O)(CC)CC)(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)=O