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2,2-bis(3,5-Dimethyl-4-hydroxyphenyl)propane, bis(heptafluorobutyrate)

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2,2-bis(3,5-Dimethyl-4-hydroxyphenyl)propane, bis(heptafluorobutyrate)
SpectraBase Compound ID BMzsX0W5YOG
InChI InChI=1S/C27H22F14O4/c1-11-7-15(8-12(2)17(11)44-19(42)22(28,29)24(32,33)26(36,37)38)21(5,6)16-9-13(3)18(14(4)10-16)45-20(43)23(30,31)25(34,35)27(39,40)41/h7-10H,1-6H3
InChIKey IJUVICIQIBJHSN-UHFFFAOYSA-N
Mol Weight 676.45 g/mol
Molecular Formula C27H22F14O4
Exact Mass 676.129453 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9n6QrIBV6ZN
Name 2,2-bis(3,5-Dimethyl-4-hydroxyphenyl)propane, bis(heptafluorobutyrate)
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 676.129453466 u
Formula C27H22F14O4
InChI InChI=1S/C27H22F14O4/c1-11-7-15(8-12(2)17(11)44-19(42)22(28,29)24(32,33)26(36,37)38)21(5,6)16-9-13(3)18(14(4)10-16)45-20(43)23(30,31)25(34,35)27(39,40)41/h7-10H,1-6H3
InChIKey IJUVICIQIBJHSN-UHFFFAOYSA-N
Molecular Weight 676.447 g/mol
SMILES C1(OC(=O)C(C(C(F)(F)F)(F)F)(F)F)=C(C=C(C=C1C)C(C)(C)C1=CC(=C(C(=C1)C)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)C)C