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Phthalic acid, isohexyl 4-nitrophenyl ester

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Phthalic acid, isohexyl 4-nitrophenyl ester
SpectraBase Compound ID ExGuGKUVHWo
InChI InChI=1S/C20H21NO6/c1-14(2)6-5-13-26-19(22)17-7-3-4-8-18(17)20(23)27-16-11-9-15(10-12-16)21(24)25/h3-4,7-12,14H,5-6,13H2,1-2H3
InChIKey PXDLROLQSMGOFS-UHFFFAOYSA-N
Mol Weight 371.39 g/mol
Molecular Formula C20H21NO6
Exact Mass 371.136887 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JwWsnoG7ThC
Name Phthalic acid, isohexyl 4-nitrophenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 371.136887394 u
Formula C20H21NO6
InChI InChI=1S/C20H21NO6/c1-14(2)6-5-13-26-19(22)17-7-3-4-8-18(17)20(23)27-16-11-9-15(10-12-16)21(24)25/h3-4,7-12,14H,5-6,13H2,1-2H3
InChIKey PXDLROLQSMGOFS-UHFFFAOYSA-N
Molecular Weight 371.389 g/mol
SMILES C1(=CC=C(C=C1)N(=O)=O)OC(C1=C(C(OCCCC(C)C)=O)C=CC=C1)=O