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1,2-Cyclohexanedicarboxylic acid, 4-bromophenyl octyl ester

View entire compound with spectra: 1 NMR

1,2-Cyclohexanedicarboxylic acid, 4-bromophenyl octyl ester
SpectraBase Compound ID Bf6EpIGBVSH
InChI InChI=1S/C22H31BrO4/c1-2-3-4-5-6-9-16-26-21(24)19-10-7-8-11-20(19)22(25)27-18-14-12-17(23)13-15-18/h12-15,19-20H,2-11,16H2,1H3
InChIKey KMAOVLZXJHOARO-UHFFFAOYSA-N
Mol Weight 439.39 g/mol
Molecular Formula C22H31BrO4
Exact Mass 438.140572 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7GrGF1wpoWI
Name 1,2-Cyclohexanedicarboxylic acid, 4-bromophenyl octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 438.140572474 u
Formula C22H31BrO4
InChI InChI=1S/C22H31BrO4/c1-2-3-4-5-6-9-16-26-21(24)19-10-7-8-11-20(19)22(25)27-18-14-12-17(23)13-15-18/h12-15,19-20H,2-11,16H2,1H3
InChIKey KMAOVLZXJHOARO-UHFFFAOYSA-N
Molecular Weight 439.390 g/mol
SMILES C1(=CC=C(C=C1)Br)OC(C1CCCCC1C(OCCCCCCCC)=O)=O