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

View entire compound with spectra: 1 NMR

1,2-Cyclohexanedicarboxylic acid, isohexyl 3-methylphenyl ester
SpectraBase Compound ID BBnsaUT9Te1
InChI InChI=1S/C21H30O4/c1-15(2)8-7-13-24-20(22)18-11-4-5-12-19(18)21(23)25-17-10-6-9-16(3)14-17/h6,9-10,14-15,18-19H,4-5,7-8,11-13H2,1-3H3
InChIKey AAHUFYKJGJCZQH-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 2MxtnlTT3ae
Name 1,2-Cyclohexanedicarboxylic acid, isohexyl 3-methylphenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 346.214409442 u
Formula C21H30O4
InChI InChI=1S/C21H30O4/c1-15(2)8-7-13-24-20(22)18-11-4-5-12-19(18)21(23)25-17-10-6-9-16(3)14-17/h6,9-10,14-15,18-19H,4-5,7-8,11-13H2,1-3H3
InChIKey AAHUFYKJGJCZQH-UHFFFAOYSA-N
Molecular Weight 346.467 g/mol
SMILES C1(=CC(=CC=C1)C)OC(C1CCCCC1C(OCCCC(C)C)=O)=O