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

View entire compound with spectra: 1 NMR

Phthalic acid, 2-(3-bromophenyl)ethyl hexyl ester
SpectraBase Compound ID B2HQMWWNuoY
InChI InChI=1S/C22H25BrO4/c1-2-3-4-7-14-26-21(24)19-11-5-6-12-20(19)22(25)27-15-13-17-9-8-10-18(23)16-17/h5-6,8-12,16H,2-4,7,13-15H2,1H3
InChIKey JLTCLWBMSQWPQS-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 IQ23i3ObIMU
Name Phthalic acid, 2-(3-bromophenyl)ethyl hexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 432.093622281 u
Formula C22H25BrO4
InChI InChI=1S/C22H25BrO4/c1-2-3-4-7-14-26-21(24)19-11-5-6-12-20(19)22(25)27-15-13-17-9-8-10-18(23)16-17/h5-6,8-12,16H,2-4,7,13-15H2,1H3
InChIKey JLTCLWBMSQWPQS-UHFFFAOYSA-N
Molecular Weight 433.342 g/mol
SMILES C(C1=CC=CC=C1C(OCCC1=CC(=CC=C1)Br)=O)(OCCCCCC)=O