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Diethylmalonic acid, hexadecyl 2,2,3,4,4,4-hexafluorobutyl ester

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Diethylmalonic acid, hexadecyl 2,2,3,4,4,4-hexafluorobutyl ester
SpectraBase Compound ID 8Veleo3W5qu
InChI InChI=1S/C27H46F6O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36-23(34)25(5-2,6-3)24(35)37-21-26(29,30)22(28)27(31,32)33/h22H,4-21H2,1-3H3/t22-/m0/s1
InChIKey CODRNZXNQIQFNR-QFIPXVFZSA-N
Mol Weight 548.7 g/mol
Molecular Formula C27H46F6O4
Exact Mass 548.330029 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID A53QqfuyquM
Name Diethylmalonic acid, hexadecyl 2,2,3,4,4,4-hexafluorobutyl ester
Comments Computed using HOSE algorithm
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Exact Mass 548.330028935 u
Formula C27H46F6O4
InChI InChI=1S/C27H46F6O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36-23(34)25(5-2,6-3)24(35)37-21-26(29,30)22(28)27(31,32)33/h22H,4-21H2,1-3H3/t22-/m0/s1
InChIKey CODRNZXNQIQFNR-QFIPXVFZSA-N
Molecular Weight 548.651 g/mol
SMILES C(C(C(OCCCCCCCCCCCCCCCC)=O)(CC)CC)(OCC([C@@](C(F)(F)F)(F)[H])(F)F)=O