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Phthalic acid, heptyl 2,4,6-trichlorobenzyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, heptyl 2,4,6-trichlorobenzyl ester
SpectraBase Compound ID Kze8U8gtlKv
InChI InChI=1S/C22H23Cl3O4/c1-2-3-4-5-8-11-28-21(26)16-9-6-7-10-17(16)22(27)29-14-18-19(24)12-15(23)13-20(18)25/h6-7,9-10,12-13H,2-5,8,11,14H2,1H3
InChIKey QXTSLAOGBMQXAT-UHFFFAOYSA-N
Mol Weight 457.78 g/mol
Molecular Formula C22H23Cl3O4
Exact Mass 456.066192 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LMj88NGKoEo
Name Phthalic acid, heptyl 2,4,6-trichlorobenzyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 456.066192317 u
Formula C22H23Cl3O4
InChI InChI=1S/C22H23Cl3O4/c1-2-3-4-5-8-11-28-21(26)16-9-6-7-10-17(16)22(27)29-14-18-19(24)12-15(23)13-20(18)25/h6-7,9-10,12-13H,2-5,8,11,14H2,1H3
InChIKey QXTSLAOGBMQXAT-UHFFFAOYSA-N
Molecular Weight 457.781 g/mol
SMILES C1=CC(=C(C=C1)C(=O)OCC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)OCCCCCCC