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Isophthalic acid, 3,4-dimethylcyclohexyl isobutyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 3,4-dimethylcyclohexyl isobutyl ester
SpectraBase Compound ID Ka7iRzbd0A8
InChI InChI=1S/C20H28O4/c1-13(2)12-23-19(21)16-6-5-7-17(11-16)20(22)24-18-9-8-14(3)15(4)10-18/h5-7,11,13-15,18H,8-10,12H2,1-4H3
InChIKey SQABXCZHPURDHQ-UHFFFAOYSA-N
Mol Weight 332.44 g/mol
Molecular Formula C20H28O4
Exact Mass 332.198759 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KHdVq6tAevG
Name Isophthalic acid, 3,4-dimethylcyclohexyl isobutyl ester
Comments Computed using HOSE algorithm
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Exact Mass 332.198759378 u
Formula C20H28O4
InChI InChI=1S/C20H28O4/c1-13(2)12-23-19(21)16-6-5-7-17(11-16)20(22)24-18-9-8-14(3)15(4)10-18/h5-7,11,13-15,18H,8-10,12H2,1-4H3
InChIKey SQABXCZHPURDHQ-UHFFFAOYSA-N
Molecular Weight 332.440 g/mol
SMILES C(C1=CC(=CC=C1)C(OC1CCC(C(C1)C)C)=O)(OCC(C)C)=O