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Terephthalic acid, 2-bromobenzyl hexyl ester

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Terephthalic acid, 2-bromobenzyl hexyl ester
SpectraBase Compound ID z56tkw9JuG
InChI InChI=1S/C21H23BrO4/c1-2-3-4-7-14-25-20(23)16-10-12-17(13-11-16)21(24)26-15-18-8-5-6-9-19(18)22/h5-6,8-13H,2-4,7,14-15H2,1H3
InChIKey XEWIYTKZJXVEAE-UHFFFAOYSA-N
Mol Weight 419.32 g/mol
Molecular Formula C21H23BrO4
Exact Mass 418.077972 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID G0e7yz7RiN4
Name Terephthalic acid, 2-bromobenzyl hexyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 418.077972217 u
Formula C21H23BrO4
InChI InChI=1S/C21H23BrO4/c1-2-3-4-7-14-25-20(23)16-10-12-17(13-11-16)21(24)26-15-18-8-5-6-9-19(18)22/h5-6,8-13H,2-4,7,14-15H2,1H3
InChIKey XEWIYTKZJXVEAE-UHFFFAOYSA-N
Molecular Weight 419.315 g/mol
SMILES C1(=CC=C(C=C1)C(OCCCCCC)=O)C(=O)OCC1=C(C=CC=C1)Br