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

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Isophthalic acid, octadecyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
SpectraBase Compound ID 6CJMGFBG7eO
InChI InChI=1S/C31H44F8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-42-26(40)24-19-18-20-25(22-24)27(41)43-23-29(34,35)31(38,39)30(36,37)28(32)33/h18-20,22,28H,2-17,21,23H2,1H3
InChIKey HDARURHOIFEKFC-UHFFFAOYSA-N
Mol Weight 632.7 g/mol
Molecular Formula C31H44F8O4
Exact Mass 632.311185 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JIveZvMo7oR
Name Isophthalic acid, octadecyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 632.311185197 u
Formula C31H44F8O4
InChI InChI=1S/C31H44F8O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-42-26(40)24-19-18-20-25(22-24)27(41)43-23-29(34,35)31(38,39)30(36,37)28(32)33/h18-20,22,28H,2-17,21,23H2,1H3
InChIKey HDARURHOIFEKFC-UHFFFAOYSA-N
Molecular Weight 632.676 g/mol
SMILES C1(=CC=CC(=C1)C(=O)OCCCCCCCCCCCCCCCCCC)C(OCC(C(C(C(F)F)(F)F)(F)F)(F)F)=O