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Sebacic acid, 2-(4-bromophenoxy)ethyl isobutyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Sebacic acid, 2-(4-bromophenoxy)ethyl isobutyl ester
SpectraBase Compound ID GyRg59I1bFS
InChI InChI=1S/C22H33BrO5/c1-18(2)17-28-22(25)10-8-6-4-3-5-7-9-21(24)27-16-15-26-20-13-11-19(23)12-14-20/h11-14,18H,3-10,15-17H2,1-2H3
InChIKey VTQINZKHABNMDI-UHFFFAOYSA-N
Mol Weight 457.4 g/mol
Molecular Formula C22H33BrO5
Exact Mass 456.151137 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 69Fx3EWYIjk
Name Sebacic acid, 2-(4-bromophenoxy)ethyl isobutyl ester
Comments Computed using HOSE algorithm
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Exact Mass 456.151137158 u
Formula C22H33BrO5
InChI InChI=1S/C22H33BrO5/c1-18(2)17-28-22(25)10-8-6-4-3-5-7-9-21(24)27-16-15-26-20-13-11-19(23)12-14-20/h11-14,18H,3-10,15-17H2,1-2H3
InChIKey VTQINZKHABNMDI-UHFFFAOYSA-N
Molecular Weight 457.405 g/mol
SMILES C(CCCCCCC(OCC(C)C)=O)CC(OCCOC1=CC=C(C=C1)Br)=O