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1,2-Cyclohexanedicarboxylic acid, hexyl 3-methylphenyl ester

View entire compound with spectra: 1 NMR

1,2-Cyclohexanedicarboxylic acid, hexyl 3-methylphenyl ester
SpectraBase Compound ID C5AqDAZQMT5
InChI InChI=1S/C21H30O4/c1-3-4-5-8-14-24-20(22)18-12-6-7-13-19(18)21(23)25-17-11-9-10-16(2)15-17/h9-11,15,18-19H,3-8,12-14H2,1-2H3
InChIKey BXXSMTVCWQTJFG-UHFFFAOYSA-N
Mol Weight 346.47 g/mol
Molecular Formula C21H30O4
Exact Mass 346.214409 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Kx8HETBWstJ
Name 1,2-Cyclohexanedicarboxylic acid, hexyl 3-methylphenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 346.214409442 u
Formula C21H30O4
InChI InChI=1S/C21H30O4/c1-3-4-5-8-14-24-20(22)18-12-6-7-13-19(18)21(23)25-17-11-9-10-16(2)15-17/h9-11,15,18-19H,3-8,12-14H2,1-2H3
InChIKey BXXSMTVCWQTJFG-UHFFFAOYSA-N
Molecular Weight 346.467 g/mol
SMILES C1(=CC(=CC=C1)C)OC(C1CCCCC1C(OCCCCCC)=O)=O