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

View entire compound with spectra: 1 NMR

Sebacic acid, 2-bromo-4-fluorophenyl isohexyl ester
SpectraBase Compound ID lS1Rl7h2Vr
InChI InChI=1S/C22H32BrFO4/c1-17(2)10-9-15-27-21(25)11-7-5-3-4-6-8-12-22(26)28-20-14-13-18(24)16-19(20)23/h13-14,16-17H,3-12,15H2,1-2H3
InChIKey JQPJFUKMAXOPBU-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 DDMrvwxkvd8
Name Sebacic acid, 2-bromo-4-fluorophenyl isohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 458.146800669 u
Formula C22H32BrFO4
InChI InChI=1S/C22H32BrFO4/c1-17(2)10-9-15-27-21(25)11-7-5-3-4-6-8-12-22(26)28-20-14-13-18(24)16-19(20)23/h13-14,16-17H,3-12,15H2,1-2H3
InChIKey JQPJFUKMAXOPBU-UHFFFAOYSA-N
Molecular Weight 459.396 g/mol
SMILES C(CCCCCC(OC1=CC=C(C=C1Br)F)=O)CCC(OCCCC(C)C)=O