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Phthalic acid, 2-ethylhexyl 4-nitrophenyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 2-ethylhexyl 4-nitrophenyl ester
SpectraBase Compound ID ALWLCB89WMf
InChI InChI=1S/C22H25NO6/c1-3-5-8-16(4-2)15-28-21(24)19-9-6-7-10-20(19)22(25)29-18-13-11-17(12-14-18)23(26)27/h6-7,9-14,16H,3-5,8,15H2,1-2H3
InChIKey XWLXXGKDMWFMRO-UHFFFAOYSA-N
Mol Weight 399.44 g/mol
Molecular Formula C22H25NO6
Exact Mass 399.168188 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Hg2NJWXJBAZ
Name Phthalic acid, 2-ethylhexyl 4-nitrophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 399.168187523 u
Formula C22H25NO6
InChI InChI=1S/C22H25NO6/c1-3-5-8-16(4-2)15-28-21(24)19-9-6-7-10-20(19)22(25)29-18-13-11-17(12-14-18)23(26)27/h6-7,9-14,16H,3-5,8,15H2,1-2H3
InChIKey XWLXXGKDMWFMRO-UHFFFAOYSA-N
Molecular Weight 399.443 g/mol
SMILES C1(=C(C=CC=C1)C(OC1=CC=C(C=C1)N(=O)=O)=O)C(OCC(CCCC)CC)=O