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Fumaric acid, 2,4,6-trichlorophenyl 2-ethylhexyl ester

View entire compound with spectra: 1 NMR

Fumaric acid, 2,4,6-trichlorophenyl 2-ethylhexyl ester
SpectraBase Compound ID IADjagQV2qS
InChI InChI=1S/C18H21Cl3O4/c1-3-5-6-12(4-2)11-24-16(22)7-8-17(23)25-18-14(20)9-13(19)10-15(18)21/h7-10,12H,3-6,11H2,1-2H3/b8-7+
InChIKey QJGOSRJMONNBOU-BQYQJAHWSA-N
Mol Weight 407.72 g/mol
Molecular Formula C18H21Cl3O4
Exact Mass 406.050542 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BRpLVON17Cv
Name Fumaric acid, 2,4,6-trichlorophenyl 2-ethylhexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 406.050542252 u
Formula C18H21Cl3O4
InChI InChI=1S/C18H21Cl3O4/c1-3-5-6-12(4-2)11-24-16(22)7-8-17(23)25-18-14(20)9-13(19)10-15(18)21/h7-10,12H,3-6,11H2,1-2H3/b8-7+
InChIKey QJGOSRJMONNBOU-BQYQJAHWSA-N
Molecular Weight 407.721 g/mol
SMILES C(\C=C\C(OCC(CC)CCCC)=O)(OC1=C(C=C(C=C1Cl)Cl)Cl)=O