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Dimethylmalonic acid, pentadecyl pentafluorobenzyl ester

View entire compound with spectra: 1 NMR

Dimethylmalonic acid, pentadecyl pentafluorobenzyl ester
SpectraBase Compound ID CSCWlWMgnHB
InChI InChI=1S/C27H39F5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35-25(33)27(2,3)26(34)36-18-19-20(28)22(30)24(32)23(31)21(19)29/h4-18H2,1-3H3
InChIKey DVWVRTCIVCOEBQ-UHFFFAOYSA-N
Mol Weight 522.6 g/mol
Molecular Formula C27H39F5O4
Exact Mass 522.276851 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AzB5996TLAc
Name Dimethylmalonic acid, pentadecyl pentafluorobenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 522.276850547 u
Formula C27H39F5O4
InChI InChI=1S/C27H39F5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35-25(33)27(2,3)26(34)36-18-19-20(28)22(30)24(32)23(31)21(19)29/h4-18H2,1-3H3
InChIKey DVWVRTCIVCOEBQ-UHFFFAOYSA-N
Molecular Weight 522.597 g/mol
SMILES CCCCCCCCCCCCCCCOC(C(C(OCC1=C(C(=C(F)C(=C1F)F)F)F)=O)(C)C)=O