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Isophthalic acid, 2,6-dichlorophenyl octyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 2,6-dichlorophenyl octyl ester
SpectraBase Compound ID BfmtipMNwW8
InChI InChI=1S/C22H24Cl2O4/c1-2-3-4-5-6-7-14-27-21(25)16-10-8-11-17(15-16)22(26)28-20-18(23)12-9-13-19(20)24/h8-13,15H,2-7,14H2,1H3
InChIKey PGMDQFVTNYOMLJ-UHFFFAOYSA-N
Mol Weight 423.34 g/mol
Molecular Formula C22H24Cl2O4
Exact Mass 422.105165 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 20Rajmvn7xk
Name Isophthalic acid, 2,6-dichlorophenyl octyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 422.105164649 u
Formula C22H24Cl2O4
InChI InChI=1S/C22H24Cl2O4/c1-2-3-4-5-6-7-14-27-21(25)16-10-8-11-17(15-16)22(26)28-20-18(23)12-9-13-19(20)24/h8-13,15H,2-7,14H2,1H3
InChIKey PGMDQFVTNYOMLJ-UHFFFAOYSA-N
Molecular Weight 423.336 g/mol
SMILES CCCCCCCCOC(C=1C=C(C(OC2=C(C=CC=C2Cl)Cl)=O)C=CC1)=O