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Isophthalic acid, isohexyl 2-isopropylphenyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, isohexyl 2-isopropylphenyl ester
SpectraBase Compound ID LXGju0pWPgK
InChI InChI=1S/C23H28O4/c1-16(2)9-8-14-26-22(24)18-10-7-11-19(15-18)23(25)27-21-13-6-5-12-20(21)17(3)4/h5-7,10-13,15-17H,8-9,14H2,1-4H3
InChIKey YYYIYIINSDMEGK-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 6voXfUqgDEy
Name Isophthalic acid, isohexyl 2-isopropylphenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 368.198759378 u
Formula C23H28O4
InChI InChI=1S/C23H28O4/c1-16(2)9-8-14-26-22(24)18-10-7-11-19(15-18)23(25)27-21-13-6-5-12-20(21)17(3)4/h5-7,10-13,15-17H,8-9,14H2,1-4H3
InChIKey YYYIYIINSDMEGK-UHFFFAOYSA-N
Molecular Weight 368.473 g/mol
SMILES C(C1=C(C=CC=C1)OC(C1=CC(=CC=C1)C(OCCCC(C)C)=O)=O)(C)C