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Phthalic acid, 4-cyanophenyl 2-ethylhexyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 4-cyanophenyl 2-ethylhexyl ester
SpectraBase Compound ID 3bQ7YHfmDmF
InChI InChI=1S/C23H25NO4/c1-3-5-8-17(4-2)16-27-22(25)20-9-6-7-10-21(20)23(26)28-19-13-11-18(15-24)12-14-19/h6-7,9-14,17H,3-5,8,16H2,1-2H3
InChIKey BUNGWXDBHZEPQX-UHFFFAOYSA-N
Mol Weight 379.46 g/mol
Molecular Formula C23H25NO4
Exact Mass 379.178358 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FBhNmL8z5XR
Name Phthalic acid, 4-cyanophenyl 2-ethylhexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 379.178358285 u
Formula C23H25NO4
InChI InChI=1S/C23H25NO4/c1-3-5-8-17(4-2)16-27-22(25)20-9-6-7-10-21(20)23(26)28-19-13-11-18(15-24)12-14-19/h6-7,9-14,17H,3-5,8,16H2,1-2H3
InChIKey BUNGWXDBHZEPQX-UHFFFAOYSA-N
Molecular Weight 379.456 g/mol
SMILES C1(=C(C=CC=C1)C(OC1=CC=C(C=C1)C#N)=O)C(OCC(CCCC)CC)=O