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Diethyl 4,4-dimethyl-3-(4-(trifluoromethyl)benzoyl)cyclohexane-1,1-dicarboxylate

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Diethyl 4,4-dimethyl-3-(4-(trifluoromethyl)benzoyl)cyclohexane-1,1-dicarboxylate
SpectraBase Compound ID 3K7LCqCbg7Y
InChI InChI=1S/C22H27F3O5/c1-5-29-18(27)21(19(28)30-6-2)12-11-20(3,4)16(13-21)17(26)14-7-9-15(10-8-14)22(23,24)25/h7-10,16H,5-6,11-13H2,1-4H3
InChIKey VHRXNDHCJHXCCA-UHFFFAOYSA-N
Mol Weight 428.45 g/mol
Molecular Formula C22H27F3O5
Exact Mass 428.181058 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BWJtXA4ispF
Name Diethyl 4,4-dimethyl-3-(4-(trifluoromethyl)benzoyl)cyclohexane-1,1-dicarboxylate
Comments Computed using HOSE algorithm
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Exact Mass 428.181058453 u
Formula C22H27F3O5
InChI InChI=1S/C22H27F3O5/c1-5-29-18(27)21(19(28)30-6-2)12-11-20(3,4)16(13-21)17(26)14-7-9-15(10-8-14)22(23,24)25/h7-10,16H,5-6,11-13H2,1-4H3
InChIKey VHRXNDHCJHXCCA-UHFFFAOYSA-N
Molecular Weight 428.448 g/mol
SMILES CC1(C)CCC(C(=O)OCC)(CC1C(C1=CC=C(C=C1)C(F)(F)F)=O)C(=O)OCC