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Phthalic acid, dodecyl 1-(pentafluorophenyl)ethyl ester

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Phthalic acid, dodecyl 1-(pentafluorophenyl)ethyl ester
SpectraBase Compound ID DcS3HD6e0Bc
InChI InChI=1S/C28H33F5O4/c1-3-4-5-6-7-8-9-10-11-14-17-36-27(34)19-15-12-13-16-20(19)28(35)37-18(2)21-22(29)24(31)26(33)25(32)23(21)30/h12-13,15-16,18H,3-11,14,17H2,1-2H3
InChIKey YTZATBZQMSXSBN-UHFFFAOYSA-N
Mol Weight 528.6 g/mol
Molecular Formula C28H33F5O4
Exact Mass 528.2299 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2tgaX4oUKXa
Name Phthalic acid, dodecyl 1-(pentafluorophenyl)ethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 528.229900354 u
Formula C28H33F5O4
InChI InChI=1S/C28H33F5O4/c1-3-4-5-6-7-8-9-10-11-14-17-36-27(34)19-15-12-13-16-20(19)28(35)37-18(2)21-22(29)24(31)26(33)25(32)23(21)30/h12-13,15-16,18H,3-11,14,17H2,1-2H3
InChIKey YTZATBZQMSXSBN-UHFFFAOYSA-N
Molecular Weight 528.560 g/mol
SMILES C1=CC(=C(C=C1)C(=O)OC(C)C1=C(C(=C(C(=C1F)F)F)F)F)C(=O)OCCCCCCCCCCCC