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Phthalic acid, pentadecyl 2-(pentafluorophenoxy)ethyl ester

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Phthalic acid, pentadecyl 2-(pentafluorophenoxy)ethyl ester
SpectraBase Compound ID FwmrAgktIwK
InChI InChI=1S/C31H39F5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-40-30(37)22-17-14-15-18-23(22)31(38)41-21-20-39-29-27(35)25(33)24(32)26(34)28(29)36/h14-15,17-18H,2-13,16,19-21H2,1H3
InChIKey MCJWMLDLZPLQLY-UHFFFAOYSA-N
Mol Weight 586.6 g/mol
Molecular Formula C31H39F5O5
Exact Mass 586.271765 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AwOIJxixeed
Name Phthalic acid, pentadecyl 2-(pentafluorophenoxy)ethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 586.271765166 u
Formula C31H39F5O5
InChI InChI=1S/C31H39F5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-40-30(37)22-17-14-15-18-23(22)31(38)41-21-20-39-29-27(35)25(33)24(32)26(34)28(29)36/h14-15,17-18H,2-13,16,19-21H2,1H3
InChIKey MCJWMLDLZPLQLY-UHFFFAOYSA-N
Molecular Weight 586.640 g/mol
SMILES C(C1=CC=CC=C1C(OCCOC1=C(C(=C(C(=C1F)F)F)F)F)=O)(OCCCCCCCCCCCCCCC)=O