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Phthalic acid, 2-(2-bromophenyl)ethyl pentyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 2-(2-bromophenyl)ethyl pentyl ester
SpectraBase Compound ID A6jPdB6EorN
InChI InChI=1S/C21H23BrO4/c1-2-3-8-14-25-20(23)17-10-5-6-11-18(17)21(24)26-15-13-16-9-4-7-12-19(16)22/h4-7,9-12H,2-3,8,13-15H2,1H3
InChIKey PFLCJRWIQGOUFR-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 5jdHkboeaBD
Name Phthalic acid, 2-(2-bromophenyl)ethyl pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 418.077972217 u
Formula C21H23BrO4
InChI InChI=1S/C21H23BrO4/c1-2-3-8-14-25-20(23)17-10-5-6-11-18(17)21(24)26-15-13-16-9-4-7-12-19(16)22/h4-7,9-12H,2-3,8,13-15H2,1H3
InChIKey PFLCJRWIQGOUFR-UHFFFAOYSA-N
Molecular Weight 419.315 g/mol
SMILES C(C1=CC=CC=C1C(OCCC1=CC=CC=C1Br)=O)(OCCCCC)=O