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Glutaric acid, 2-(4-bromophenyl)ethyl isobutyl ester
SpectraBase Compound ID BLBssa1SksC
InChI InChI=1S/C17H23BrO4/c1-13(2)12-22-17(20)5-3-4-16(19)21-11-10-14-6-8-15(18)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3
InChIKey CXRQJFPINBHXQQ-UHFFFAOYSA-N
Mol Weight 371.27 g/mol
Molecular Formula C17H23BrO4
Exact Mass 370.077972 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EqBPqIzkyC9
Name Glutaric acid, 2-(4-bromophenyl)ethyl isobutyl ester
Comments Computed using HOSE algorithm
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Exact Mass 370.077972217 u
Formula C17H23BrO4
InChI InChI=1S/C17H23BrO4/c1-13(2)12-22-17(20)5-3-4-16(19)21-11-10-14-6-8-15(18)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3
InChIKey CXRQJFPINBHXQQ-UHFFFAOYSA-N
Molecular Weight 371.271 g/mol
SMILES C(OCCC1=CC=C(C=C1)Br)(=O)CCCC(OCC(C)C)=O