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Glutaric acid, 2,4,6-trichlorophenyl trans-4-tert-butylcyclohexyl ester

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Glutaric acid, 2,4,6-trichlorophenyl trans-4-tert-butylcyclohexyl ester
SpectraBase Compound ID Hxtg9xez2Qw
InChI InChI=1S/C21H27Cl3O4/c1-21(2,3)13-7-9-15(10-8-13)27-18(25)5-4-6-19(26)28-20-16(23)11-14(22)12-17(20)24/h11-13,15H,4-10H2,1-3H3
InChIKey RZNLJEODKODEMK-UHFFFAOYSA-N
Mol Weight 449.8 g/mol
Molecular Formula C21H27Cl3O4
Exact Mass 448.097492 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LS6qp70oBQ1
Name Glutaric acid, 2,4,6-trichlorophenyl trans-4-tert-butylcyclohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 448.097492445 u
Formula C21H27Cl3O4
InChI InChI=1S/C21H27Cl3O4/c1-21(2,3)13-7-9-15(10-8-13)27-18(25)5-4-6-19(26)28-20-16(23)11-14(22)12-17(20)24/h11-13,15H,4-10H2,1-3H3
InChIKey RZNLJEODKODEMK-UHFFFAOYSA-N
Molecular Weight 449.802 g/mol
SMILES C(CCC(OC1=C(C=C(C=C1Cl)Cl)Cl)=O)C(OC1CCC(C(C)(C)C)CC1)=O