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Sebacic acid, 2-bromo-4-fluorophenyl hexyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, 2-bromo-4-fluorophenyl hexyl ester
SpectraBase Compound ID EnL2hzBloZM
InChI InChI=1S/C22H32BrFO4/c1-2-3-4-11-16-27-21(25)12-9-7-5-6-8-10-13-22(26)28-20-15-14-18(24)17-19(20)23/h14-15,17H,2-13,16H2,1H3
InChIKey GWSBYRSXSLKNQE-UHFFFAOYSA-N
Mol Weight 459.4 g/mol
Molecular Formula C22H32BrFO4
Exact Mass 458.146801 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DeqMFPPIrvR
Name Sebacic acid, 2-bromo-4-fluorophenyl hexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 458.146800669 u
Formula C22H32BrFO4
InChI InChI=1S/C22H32BrFO4/c1-2-3-4-11-16-27-21(25)12-9-7-5-6-8-10-13-22(26)28-20-15-14-18(24)17-19(20)23/h14-15,17H,2-13,16H2,1H3
InChIKey GWSBYRSXSLKNQE-UHFFFAOYSA-N
Molecular Weight 459.396 g/mol
SMILES C(CCCCCC(OC1=CC=C(C=C1Br)F)=O)CCC(OCCCCCC)=O