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1,2-Cyclohexanedicarboxylic acid, 2-methylbutyl octadecyl ester

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1,2-Cyclohexanedicarboxylic acid, 2-methylbutyl octadecyl ester
SpectraBase Compound ID AFXwRKfynhZ
InChI InChI=1S/C31H58O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-34-30(32)28-23-20-21-24-29(28)31(33)35-26-27(3)5-2/h27-29H,4-26H2,1-3H3
InChIKey UTCXGQOZBZBADH-UHFFFAOYSA-N
Mol Weight 494.8 g/mol
Molecular Formula C31H58O4
Exact Mass 494.43351 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7wQaVKSCWcJ
Name 1,2-Cyclohexanedicarboxylic acid, 2-methylbutyl octadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 494.433510344 u
Formula C31H58O4
InChI InChI=1S/C31H58O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-34-30(32)28-23-20-21-24-29(28)31(33)35-26-27(3)5-2/h27-29H,4-26H2,1-3H3
InChIKey UTCXGQOZBZBADH-UHFFFAOYSA-N
Molecular Weight 494.801 g/mol
SMILES CCCCCCCCCCCCCCCCCCOC(C1CCCCC1C(=O)OCC(CC)C)=O