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Phthalic acid, hexyl 2-(2-nitrophenyl)ethyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, hexyl 2-(2-nitrophenyl)ethyl ester
SpectraBase Compound ID Khu3qSuH2W0
InChI InChI=1S/C22H25NO6/c1-2-3-4-9-15-28-21(24)18-11-6-7-12-19(18)22(25)29-16-14-17-10-5-8-13-20(17)23(26)27/h5-8,10-13H,2-4,9,14-16H2,1H3
InChIKey LLNYCSRMOWQGCG-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 2JkaDCUkWDd
Name Phthalic acid, hexyl 2-(2-nitrophenyl)ethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 399.168187523 u
Formula C22H25NO6
InChI InChI=1S/C22H25NO6/c1-2-3-4-9-15-28-21(24)18-11-6-7-12-19(18)22(25)29-16-14-17-10-5-8-13-20(17)23(26)27/h5-8,10-13H,2-4,9,14-16H2,1H3
InChIKey LLNYCSRMOWQGCG-UHFFFAOYSA-N
Molecular Weight 399.443 g/mol
SMILES C(C1=CC=CC=C1C(OCCC1=CC=CC=C1N(=O)=O)=O)(OCCCCCC)=O