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Isophthalic acid, hexyl 3-phenoxybenzyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, hexyl 3-phenoxybenzyl ester
SpectraBase Compound ID FExCrErYt0U
InChI InChI=1S/C27H28O5/c1-2-3-4-8-17-30-26(28)22-12-10-13-23(19-22)27(29)31-20-21-11-9-16-25(18-21)32-24-14-6-5-7-15-24/h5-7,9-16,18-19H,2-4,8,17,20H2,1H3
InChIKey PLBCMBRXGNRNJD-UHFFFAOYSA-N
Mol Weight 432.52 g/mol
Molecular Formula C27H28O5
Exact Mass 432.193674 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID F7xjkSu88kE
Name Isophthalic acid, hexyl 3-phenoxybenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 432.193673997 u
Formula C27H28O5
InChI InChI=1S/C27H28O5/c1-2-3-4-8-17-30-26(28)22-12-10-13-23(19-22)27(29)31-20-21-11-9-16-25(18-21)32-24-14-6-5-7-15-24/h5-7,9-16,18-19H,2-4,8,17,20H2,1H3
InChIKey PLBCMBRXGNRNJD-UHFFFAOYSA-N
Molecular Weight 432.516 g/mol
SMILES C1=C(C=C(C=C1)C(=O)OCCCCCC)C(OCC1=CC(=CC=C1)OC1=CC=CC=C1)=O