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

View entire compound with spectra: 1 NMR

1,2-Cyclohexanedicarboxylic acid, 4-bromophenyl heptyl ester
SpectraBase Compound ID As4JzqUlnaa
InChI InChI=1S/C21H29BrO4/c1-2-3-4-5-8-15-25-20(23)18-9-6-7-10-19(18)21(24)26-17-13-11-16(22)12-14-17/h11-14,18-19H,2-10,15H2,1H3
InChIKey OMQLBDFPDGIKRT-UHFFFAOYSA-N
Mol Weight 425.36 g/mol
Molecular Formula C21H29BrO4
Exact Mass 424.124922 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8drbDpvdvOp
Name 1,2-Cyclohexanedicarboxylic acid, 4-bromophenyl heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 424.124922410 u
Formula C21H29BrO4
InChI InChI=1S/C21H29BrO4/c1-2-3-4-5-8-15-25-20(23)18-9-6-7-10-19(18)21(24)26-17-13-11-16(22)12-14-17/h11-14,18-19H,2-10,15H2,1H3
InChIKey OMQLBDFPDGIKRT-UHFFFAOYSA-N
Molecular Weight 425.363 g/mol
SMILES C(C1CCCCC1C(OCCCCCCC)=O)(=O)OC1=CC=C(C=C1)Br