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Phthalic acid, 2-(3-bromophenyl)ethyl pentyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 2-(3-bromophenyl)ethyl pentyl ester
SpectraBase Compound ID HlpSfqoN2c8
InChI InChI=1S/C21H23BrO4/c1-2-3-6-13-25-20(23)18-10-4-5-11-19(18)21(24)26-14-12-16-8-7-9-17(22)15-16/h4-5,7-11,15H,2-3,6,12-14H2,1H3
InChIKey XDFLRRZGGXMGBK-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 5QWXScA1tD2
Name Phthalic acid, 2-(3-bromophenyl)ethyl pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 418.077972217 u
Formula C21H23BrO4
InChI InChI=1S/C21H23BrO4/c1-2-3-6-13-25-20(23)18-10-4-5-11-19(18)21(24)26-14-12-16-8-7-9-17(22)15-16/h4-5,7-11,15H,2-3,6,12-14H2,1H3
InChIKey XDFLRRZGGXMGBK-UHFFFAOYSA-N
Molecular Weight 419.315 g/mol
SMILES C(C1=CC=CC=C1C(OCCC1=CC(=CC=C1)Br)=O)(OCCCCC)=O