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Isophthalic acid, hexyl 2-isopropylphenyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, hexyl 2-isopropylphenyl ester
SpectraBase Compound ID 1txRlcPZiDI
InChI InChI=1S/C23H28O4/c1-4-5-6-9-15-26-22(24)18-11-10-12-19(16-18)23(25)27-21-14-8-7-13-20(21)17(2)3/h7-8,10-14,16-17H,4-6,9,15H2,1-3H3
InChIKey AETCFYJPDMOTPD-UHFFFAOYSA-N
Mol Weight 368.47 g/mol
Molecular Formula C23H28O4
Exact Mass 368.198759 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IubvgrGJQmg
Name Isophthalic acid, hexyl 2-isopropylphenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 368.198759378 u
Formula C23H28O4
InChI InChI=1S/C23H28O4/c1-4-5-6-9-15-26-22(24)18-11-10-12-19(16-18)23(25)27-21-14-8-7-13-20(21)17(2)3/h7-8,10-14,16-17H,4-6,9,15H2,1-3H3
InChIKey AETCFYJPDMOTPD-UHFFFAOYSA-N
Molecular Weight 368.473 g/mol
SMILES C(C1=C(C=CC=C1)OC(C1=CC(=CC=C1)C(OCCCCCC)=O)=O)(C)C