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Diglycolic acid, hexadecyl pentafluorobenzyl ester

View entire compound with spectra: 1 NMR

Diglycolic acid, hexadecyl pentafluorobenzyl ester
SpectraBase Compound ID DJmh2FZ7wQw
InChI InChI=1S/C27H39F5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-36-21(33)18-35-19-22(34)37-17-20-23(28)25(30)27(32)26(31)24(20)29/h2-19H2,1H3
InChIKey ICYKDSRPRSXJNQ-UHFFFAOYSA-N
Mol Weight 538.6 g/mol
Molecular Formula C27H39F5O5
Exact Mass 538.271765 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JSe0MHugguF
Name Diglycolic acid, hexadecyl pentafluorobenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 538.271765166 u
Formula C27H39F5O5
InChI InChI=1S/C27H39F5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-36-21(33)18-35-19-22(34)37-17-20-23(28)25(30)27(32)26(31)24(20)29/h2-19H2,1H3
InChIKey ICYKDSRPRSXJNQ-UHFFFAOYSA-N
Molecular Weight 538.596 g/mol
SMILES C(COCC(=O)OCCCCCCCCCCCCCCCC)(=O)OCC1=C(C(=C(C(=C1F)F)F)F)F