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Fumaric acid, octyl 2,3,5-trichlorophenyl ester

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Fumaric acid, octyl 2,3,5-trichlorophenyl ester
SpectraBase Compound ID F6pkJWjLugV
InChI InChI=1S/C18H21Cl3O4/c1-2-3-4-5-6-7-10-24-16(22)8-9-17(23)25-15-12-13(19)11-14(20)18(15)21/h8-9,11-12H,2-7,10H2,1H3/b9-8+
InChIKey JJPOXJAPPIWZEW-CMDGGOBGSA-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 6dJFLM40snW
Name Fumaric acid, octyl 2,3,5-trichlorophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 406.050542252 u
Formula C18H21Cl3O4
InChI InChI=1S/C18H21Cl3O4/c1-2-3-4-5-6-7-10-24-16(22)8-9-17(23)25-15-12-13(19)11-14(20)18(15)21/h8-9,11-12H,2-7,10H2,1H3/b9-8+
InChIKey JJPOXJAPPIWZEW-CMDGGOBGSA-N
Molecular Weight 407.721 g/mol
SMILES C1=C(C=C(OC(\C=C\C(OCCCCCCCC)=O)=O)C(=C1Cl)Cl)Cl