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Isophthalic acid, dodecyl pentafluorobenzyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, dodecyl pentafluorobenzyl ester
SpectraBase Compound ID KjhmxhpmHZR
InChI InChI=1S/C27H31F5O4/c1-2-3-4-5-6-7-8-9-10-11-15-35-26(33)18-13-12-14-19(16-18)27(34)36-17-20-21(28)23(30)25(32)24(31)22(20)29/h12-14,16H,2-11,15,17H2,1H3
InChIKey IAPMZCROTUITGB-UHFFFAOYSA-N
Mol Weight 514.53 g/mol
Molecular Formula C27H31F5O4
Exact Mass 514.21425 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LnGiItdqz5m
Name Isophthalic acid, dodecyl pentafluorobenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 514.214250289 u
Formula C27H31F5O4
InChI InChI=1S/C27H31F5O4/c1-2-3-4-5-6-7-8-9-10-11-15-35-26(33)18-13-12-14-19(16-18)27(34)36-17-20-21(28)23(30)25(32)24(31)22(20)29/h12-14,16H,2-11,15,17H2,1H3
InChIKey IAPMZCROTUITGB-UHFFFAOYSA-N
Molecular Weight 514.533 g/mol
SMILES CCCCCCCCCCCCOC(C=1C=C(C(OCC=2C(=C(C(=C(F)C2F)F)F)F)=O)C=CC1)=O