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Terephthalic acid, hept-3-yl tridecyl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, hept-3-yl tridecyl ester
SpectraBase Compound ID 4CkdKcck3Qg
InChI InChI=1S/C28H46O4/c1-4-7-9-10-11-12-13-14-15-16-17-23-31-27(29)24-19-21-25(22-20-24)28(30)32-26(6-3)18-8-5-2/h19-22,26H,4-18,23H2,1-3H3
InChIKey CKMTYUIMNWABKO-UHFFFAOYSA-N
Mol Weight 446.7 g/mol
Molecular Formula C28H46O4
Exact Mass 446.33961 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID I9em03HoaR5
Name Terephthalic acid, hept-3-yl tridecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 446.339609957 u
Formula C28H46O4
InChI InChI=1S/C28H46O4/c1-4-7-9-10-11-12-13-14-15-16-17-23-31-27(29)24-19-21-25(22-20-24)28(30)32-26(6-3)18-8-5-2/h19-22,26H,4-18,23H2,1-3H3
InChIKey CKMTYUIMNWABKO-UHFFFAOYSA-N
Molecular Weight 446.672 g/mol
SMILES C1=C(C=CC(=C1)C(OCCCCCCCCCCCCC)=O)C(OC(CC)CCCC)=O