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1,2-Cyclohexanedicarboxylic acid, hexadecyl 3-methylbut-2-yl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

1,2-Cyclohexanedicarboxylic acid, hexadecyl 3-methylbut-2-yl ester
SpectraBase Compound ID JMwOQCmmQix
InChI InChI=1S/C29H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-32-28(30)26-21-18-19-22-27(26)29(31)33-25(4)24(2)3/h24-27H,5-23H2,1-4H3
InChIKey QVWVBWUZRNSUHV-UHFFFAOYSA-N
Mol Weight 466.7 g/mol
Molecular Formula C29H54O4
Exact Mass 466.40221 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5ikEGtBF3mQ
Name 1,2-Cyclohexanedicarboxylic acid, hexadecyl 3-methylbut-2-yl ester
Comments Computed using HOSE algorithm
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Exact Mass 466.402210215 u
Formula C29H54O4
InChI InChI=1S/C29H54O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-32-28(30)26-21-18-19-22-27(26)29(31)33-25(4)24(2)3/h24-27H,5-23H2,1-4H3
InChIKey QVWVBWUZRNSUHV-UHFFFAOYSA-N
Molecular Weight 466.747 g/mol
SMILES C1CCCC(C1C(OCCCCCCCCCCCCCCCC)=O)C(=O)OC(C(C)C)C