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Phthalic acid, 4-cyanophenyl 6-ethyloct-3-yl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 4-cyanophenyl 6-ethyloct-3-yl ester
SpectraBase Compound ID KF97kTmF5PY
InChI InChI=1S/C25H29NO4/c1-4-18(5-2)11-14-20(6-3)29-24(27)22-9-7-8-10-23(22)25(28)30-21-15-12-19(17-26)13-16-21/h7-10,12-13,15-16,18,20H,4-6,11,14H2,1-3H3
InChIKey AZRBWMVEJMZVNW-UHFFFAOYSA-N
Mol Weight 407.51 g/mol
Molecular Formula C25H29NO4
Exact Mass 407.209658 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HIJuWjXL2mQ
Name Phthalic acid, 4-cyanophenyl 6-ethyloct-3-yl ester
Comments Computed using HOSE algorithm
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Exact Mass 407.209658414 u
Formula C25H29NO4
InChI InChI=1S/C25H29NO4/c1-4-18(5-2)11-14-20(6-3)29-24(27)22-9-7-8-10-23(22)25(28)30-21-15-12-19(17-26)13-16-21/h7-10,12-13,15-16,18,20H,4-6,11,14H2,1-3H3
InChIKey AZRBWMVEJMZVNW-UHFFFAOYSA-N
Molecular Weight 407.510 g/mol
SMILES C1=C(C(=CC=C1)C(OC1=CC=C(C#N)C=C1)=O)C(OC(CCC(CC)CC)CC)=O