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Isophthalic acid, 2-isopropylphenyl undecyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 2-isopropylphenyl undecyl ester
SpectraBase Compound ID Cim6ooN2ZOW
InChI InChI=1S/C28H38O4/c1-4-5-6-7-8-9-10-11-14-20-31-27(29)23-16-15-17-24(21-23)28(30)32-26-19-13-12-18-25(26)22(2)3/h12-13,15-19,21-22H,4-11,14,20H2,1-3H3
InChIKey OQDGMYUEKMWMQO-UHFFFAOYSA-N
Mol Weight 438.6 g/mol
Molecular Formula C28H38O4
Exact Mass 438.27701 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID XfH73HMsMc
Name Isophthalic acid, 2-isopropylphenyl undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 438.277009700 u
Formula C28H38O4
InChI InChI=1S/C28H38O4/c1-4-5-6-7-8-9-10-11-14-20-31-27(29)23-16-15-17-24(21-23)28(30)32-26-19-13-12-18-25(26)22(2)3/h12-13,15-19,21-22H,4-11,14,20H2,1-3H3
InChIKey OQDGMYUEKMWMQO-UHFFFAOYSA-N
Molecular Weight 438.608 g/mol
SMILES C(C1=C(C=CC=C1)OC(C1=CC(=CC=C1)C(OCCCCCCCCCCC)=O)=O)(C)C