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Isophthalic acid, 2-biphenyl heptyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 2-biphenyl heptyl ester
SpectraBase Compound ID DKtnxlBjAiT
InChI InChI=1S/C27H28O4/c1-2-3-4-5-11-19-30-26(28)22-15-12-16-23(20-22)27(29)31-25-18-10-9-17-24(25)21-13-7-6-8-14-21/h6-10,12-18,20H,2-5,11,19H2,1H3
InChIKey LLCQZYUIVMHZKE-UHFFFAOYSA-N
Mol Weight 416.52 g/mol
Molecular Formula C27H28O4
Exact Mass 416.198759 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3LZnhw3GLmk
Name Isophthalic acid, 2-biphenyl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 416.198759378 u
Formula C27H28O4
InChI InChI=1S/C27H28O4/c1-2-3-4-5-11-19-30-26(28)22-15-12-16-23(20-22)27(29)31-25-18-10-9-17-24(25)21-13-7-6-8-14-21/h6-10,12-18,20H,2-5,11,19H2,1H3
InChIKey LLCQZYUIVMHZKE-UHFFFAOYSA-N
Molecular Weight 416.517 g/mol
SMILES C1=CC=C(C=C1)C1=C(C=CC=C1)OC(C1=CC(=CC=C1)C(OCCCCCCC)=O)=O