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Isophthalic acid, hexadecyl 2,2,3,3,4,4,5,5-octafluoropentyl ester

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Isophthalic acid, hexadecyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
SpectraBase Compound ID BGY0fOd6AqA
InChI InChI=1S/C29H40F8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-40-24(38)22-17-16-18-23(20-22)25(39)41-21-27(32,33)29(36,37)28(34,35)26(30)31/h16-18,20,26H,2-15,19,21H2,1H3
InChIKey SPCKDHHGZIWXHA-UHFFFAOYSA-N
Mol Weight 604.6 g/mol
Molecular Formula C29H40F8O4
Exact Mass 604.279885 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BhOxd0PGMRe
Name Isophthalic acid, hexadecyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 604.279885068 u
Formula C29H40F8O4
InChI InChI=1S/C29H40F8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-40-24(38)22-17-16-18-23(20-22)25(39)41-21-27(32,33)29(36,37)28(34,35)26(30)31/h16-18,20,26H,2-15,19,21H2,1H3
InChIKey SPCKDHHGZIWXHA-UHFFFAOYSA-N
Molecular Weight 604.622 g/mol
SMILES C1(=CC=CC(=C1)C(=O)OCCCCCCCCCCCCCCCC)C(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)=O