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Isophthalic acid, 3,4-dimethylphenyl dodecyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 3,4-dimethylphenyl dodecyl ester
SpectraBase Compound ID 4C8x37CYtQJ
InChI InChI=1S/C28H38O4/c1-4-5-6-7-8-9-10-11-12-13-19-31-27(29)24-15-14-16-25(21-24)28(30)32-26-18-17-22(2)23(3)20-26/h14-18,20-21H,4-13,19H2,1-3H3
InChIKey IJWPDSUYBAEQLY-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 5Hp1qhS8CrT
Name Isophthalic acid, 3,4-dimethylphenyl dodecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 438.277009700 u
Formula C28H38O4
InChI InChI=1S/C28H38O4/c1-4-5-6-7-8-9-10-11-12-13-19-31-27(29)24-15-14-16-25(21-24)28(30)32-26-18-17-22(2)23(3)20-26/h14-18,20-21H,4-13,19H2,1-3H3
InChIKey IJWPDSUYBAEQLY-UHFFFAOYSA-N
Molecular Weight 438.608 g/mol
SMILES C1=CC(OC(C2=CC(=CC=C2)C(OCCCCCCCCCCCC)=O)=O)=CC(=C1C)C