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

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Fumaric acid, 2,4,4-trimethylpentyl 2,4,6-trichlorophenyl ester
SpectraBase Compound ID DhX2UZL2Ydv
InChI InChI=1S/C18H21Cl3O4/c1-11(9-18(2,3)4)10-24-15(22)5-6-16(23)25-17-13(20)7-12(19)8-14(17)21/h5-8,11H,9-10H2,1-4H3/b6-5+
InChIKey GONFSCGHIVWZIX-AATRIKPKSA-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 2Xh9g8e89n2
Name Fumaric acid, 2,4,4-trimethylpentyl 2,4,6-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 406.050542252 u
Formula C18H21Cl3O4
InChI InChI=1S/C18H21Cl3O4/c1-11(9-18(2,3)4)10-24-15(22)5-6-16(23)25-17-13(20)7-12(19)8-14(17)21/h5-8,11H,9-10H2,1-4H3/b6-5+
InChIKey GONFSCGHIVWZIX-AATRIKPKSA-N
Molecular Weight 407.721 g/mol
SMILES C(\C=C\C(OC1=C(C=C(C=C1Cl)Cl)Cl)=O)(OCC(CC(C)(C)C)C)=O