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Isophthalic acid, 2-cyclohexylethyl hexyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 2-cyclohexylethyl hexyl ester
SpectraBase Compound ID IBdnJtMa3Vi
InChI InChI=1S/C22H32O4/c1-2-3-4-8-15-25-21(23)19-12-9-13-20(17-19)22(24)26-16-14-18-10-6-5-7-11-18/h9,12-13,17-18H,2-8,10-11,14-16H2,1H3
InChIKey DKHROGNZAUISSX-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 5T1TmjrwV2W
Name Isophthalic acid, 2-cyclohexylethyl hexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 360.230059506 u
Formula C22H32O4
InChI InChI=1S/C22H32O4/c1-2-3-4-8-15-25-21(23)19-12-9-13-20(17-19)22(24)26-16-14-18-10-6-5-7-11-18/h9,12-13,17-18H,2-8,10-11,14-16H2,1H3
InChIKey DKHROGNZAUISSX-UHFFFAOYSA-N
Molecular Weight 360.494 g/mol
SMILES C(COC(C1=CC(C(OCCCCCC)=O)=CC=C1)=O)C1CCCCC1