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Terephthalic acid, heptadecyl hept-3-yl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, heptadecyl hept-3-yl ester
SpectraBase Compound ID 98ZMUqAd8WR
InChI InChI=1S/C32H54O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-27-35-31(33)28-23-25-29(26-24-28)32(34)36-30(6-3)22-8-5-2/h23-26,30H,4-22,27H2,1-3H3
InChIKey PWZTVEDHBBEOKX-UHFFFAOYSA-N
Mol Weight 502.8 g/mol
Molecular Formula C32H54O4
Exact Mass 502.40221 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6TEokUL7hM3
Name Terephthalic acid, heptadecyl hept-3-yl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 502.402210215 u
Formula C32H54O4
InChI InChI=1S/C32H54O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-27-35-31(33)28-23-25-29(26-24-28)32(34)36-30(6-3)22-8-5-2/h23-26,30H,4-22,27H2,1-3H3
InChIKey PWZTVEDHBBEOKX-UHFFFAOYSA-N
Molecular Weight 502.780 g/mol
SMILES C1=C(C=CC(=C1)C(OCCCCCCCCCCCCCCCCC)=O)C(OC(CC)CCCC)=O