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Isophthalic acid, 3,4-dimethylcyclohexyl hexyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 3,4-dimethylcyclohexyl hexyl ester
SpectraBase Compound ID 6fON4EYyhzQ
InChI InChI=1S/C22H32O4/c1-4-5-6-7-13-25-21(23)18-9-8-10-19(15-18)22(24)26-20-12-11-16(2)17(3)14-20/h8-10,15-17,20H,4-7,11-14H2,1-3H3
InChIKey KVZVDHRRKMLPJU-UHFFFAOYSA-N
Mol Weight 360.5 g/mol
Molecular Formula C22H32O4
Exact Mass 360.23006 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 27B3vQdZAN5
Name Isophthalic acid, 3,4-dimethylcyclohexyl hexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 360.230059506 u
Formula C22H32O4
InChI InChI=1S/C22H32O4/c1-4-5-6-7-13-25-21(23)18-9-8-10-19(15-18)22(24)26-20-12-11-16(2)17(3)14-20/h8-10,15-17,20H,4-7,11-14H2,1-3H3
InChIKey KVZVDHRRKMLPJU-UHFFFAOYSA-N
Molecular Weight 360.494 g/mol
SMILES C(C1=CC(=CC=C1)C(OC1CCC(C(C1)C)C)=O)(OCCCCCC)=O