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Phthalic acid, 4-bromobenzyl octyl ester

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Phthalic acid, 4-bromobenzyl octyl ester
SpectraBase Compound ID E7C78N1S7m6
InChI InChI=1S/C23H27BrO4/c1-2-3-4-5-6-9-16-27-22(25)20-10-7-8-11-21(20)23(26)28-17-18-12-14-19(24)15-13-18/h7-8,10-15H,2-6,9,16-17H2,1H3
InChIKey GOHRYXXAGBKYIV-UHFFFAOYSA-N
Mol Weight 447.37 g/mol
Molecular Formula C23H27BrO4
Exact Mass 446.109272 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 19ri83NLNds
Name Phthalic acid, 4-bromobenzyl octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 446.109272345 u
Formula C23H27BrO4
InChI InChI=1S/C23H27BrO4/c1-2-3-4-5-6-9-16-27-22(25)20-10-7-8-11-21(20)23(26)28-17-18-12-14-19(24)15-13-18/h7-8,10-15H,2-6,9,16-17H2,1H3
InChIKey GOHRYXXAGBKYIV-UHFFFAOYSA-N
Molecular Weight 447.369 g/mol
SMILES C1=CC=CC(=C1C(OCCCCCCCC)=O)C(OCC1=CC=C(C=C1)Br)=O