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Isophthalic acid, octyl 1-phenylpropyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, octyl 1-phenylpropyl ester
SpectraBase Compound ID KICXy4HcUzg
InChI InChI=1S/C25H32O4/c1-3-5-6-7-8-12-18-28-24(26)21-16-13-17-22(19-21)25(27)29-23(4-2)20-14-10-9-11-15-20/h9-11,13-17,19,23H,3-8,12,18H2,1-2H3
InChIKey OOWOVZVATJLYLP-UHFFFAOYSA-N
Mol Weight 396.5 g/mol
Molecular Formula C25H32O4
Exact Mass 396.23006 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Im63vYQ9Ksh
Name Isophthalic acid, octyl 1-phenylpropyl ester
Comments Computed using HOSE algorithm
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Exact Mass 396.230059506 u
Formula C25H32O4
InChI InChI=1S/C25H32O4/c1-3-5-6-7-8-12-18-28-24(26)21-16-13-17-22(19-21)25(27)29-23(4-2)20-14-10-9-11-15-20/h9-11,13-17,19,23H,3-8,12,18H2,1-2H3
InChIKey OOWOVZVATJLYLP-UHFFFAOYSA-N
Molecular Weight 396.527 g/mol
SMILES C(C(OC(C1=CC(=CC=C1)C(OCCCCCCCC)=O)=O)C1=CC=CC=C1)C