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Fumaric acid, 2-isopropylphenyl 2-ethylhexyl ester

View entire compound with spectra: 1 NMR

Fumaric acid, 2-isopropylphenyl 2-ethylhexyl ester
SpectraBase Compound ID 1jpEaurLCQn
InChI InChI=1S/C21H30O4/c1-5-7-10-17(6-2)15-24-20(22)13-14-21(23)25-19-12-9-8-11-18(19)16(3)4/h8-9,11-14,16-17H,5-7,10,15H2,1-4H3/b14-13+
InChIKey YJZHPTOLPYRRIO-BUHFOSPRSA-N
Mol Weight 346.47 g/mol
Molecular Formula C21H30O4
Exact Mass 346.214409 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Jqv7CpAha9S
Name Fumaric acid, 2-isopropylphenyl 2-ethylhexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 346.214409442 u
Formula C21H30O4
InChI InChI=1S/C21H30O4/c1-5-7-10-17(6-2)15-24-20(22)13-14-21(23)25-19-12-9-8-11-18(19)16(3)4/h8-9,11-14,16-17H,5-7,10,15H2,1-4H3/b14-13+
InChIKey YJZHPTOLPYRRIO-BUHFOSPRSA-N
Molecular Weight 346.467 g/mol
SMILES C(\C=C\C(OCC(CC)CCCC)=O)(OC1=C(C=CC=C1)C(C)C)=O