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Isophthalic acid, heptyl 3-phenoxybenzyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, heptyl 3-phenoxybenzyl ester
SpectraBase Compound ID Eo9AtVpMYM6
InChI InChI=1S/C28H30O5/c1-2-3-4-5-9-18-31-27(29)23-13-11-14-24(20-23)28(30)32-21-22-12-10-17-26(19-22)33-25-15-7-6-8-16-25/h6-8,10-17,19-20H,2-5,9,18,21H2,1H3
InChIKey MVUNCSBOESWCMV-UHFFFAOYSA-N
Mol Weight 446.54 g/mol
Molecular Formula C28H30O5
Exact Mass 446.209324 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9rmvxkCjxE8
Name Isophthalic acid, heptyl 3-phenoxybenzyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 446.209324061 u
Formula C28H30O5
InChI InChI=1S/C28H30O5/c1-2-3-4-5-9-18-31-27(29)23-13-11-14-24(20-23)28(30)32-21-22-12-10-17-26(19-22)33-25-15-7-6-8-16-25/h6-8,10-17,19-20H,2-5,9,18,21H2,1H3
InChIKey MVUNCSBOESWCMV-UHFFFAOYSA-N
Molecular Weight 446.543 g/mol
SMILES C1=C(C=C(C=C1)C(=O)OCCCCCCC)C(OCC1=CC(=CC=C1)OC1=CC=CC=C1)=O