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Phthalic acid, 4-bromobenzyl heptyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 4-bromobenzyl heptyl ester
SpectraBase Compound ID 1kI0VZmcd9I
InChI InChI=1S/C22H25BrO4/c1-2-3-4-5-8-15-26-21(24)19-9-6-7-10-20(19)22(25)27-16-17-11-13-18(23)14-12-17/h6-7,9-14H,2-5,8,15-16H2,1H3
InChIKey JGWUJRSPURKNAI-UHFFFAOYSA-N
Mol Weight 433.34 g/mol
Molecular Formula C22H25BrO4
Exact Mass 432.093622 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3kFMwluA4mn
Name Phthalic acid, 4-bromobenzyl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 432.093622281 u
Formula C22H25BrO4
InChI InChI=1S/C22H25BrO4/c1-2-3-4-5-8-15-26-21(24)19-9-6-7-10-20(19)22(25)27-16-17-11-13-18(23)14-12-17/h6-7,9-14H,2-5,8,15-16H2,1H3
InChIKey JGWUJRSPURKNAI-UHFFFAOYSA-N
Molecular Weight 433.342 g/mol
SMILES C1=CC=CC(=C1C(OCCCCCCC)=O)C(OCC1=CC=C(C=C1)Br)=O