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Isophthalic acid, 3,3-dimethylbut-2-yl dodecyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 3,3-dimethylbut-2-yl dodecyl ester
SpectraBase Compound ID Kut5oqNUEG9
InChI InChI=1S/C26H42O4/c1-6-7-8-9-10-11-12-13-14-15-19-29-24(27)22-17-16-18-23(20-22)25(28)30-21(2)26(3,4)5/h16-18,20-21H,6-15,19H2,1-5H3
InChIKey KJOGNTRKUYZRCC-UHFFFAOYSA-N
Mol Weight 418.6 g/mol
Molecular Formula C26H42O4
Exact Mass 418.30831 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4Q0hHCVb865
Name Isophthalic acid, 3,3-dimethylbut-2-yl dodecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 418.308309828 u
Formula C26H42O4
InChI InChI=1S/C26H42O4/c1-6-7-8-9-10-11-12-13-14-15-19-29-24(27)22-17-16-18-23(20-22)25(28)30-21(2)26(3,4)5/h16-18,20-21H,6-15,19H2,1-5H3
InChIKey KJOGNTRKUYZRCC-UHFFFAOYSA-N
Molecular Weight 418.618 g/mol
SMILES C1(=CC=CC(=C1)C(OC(C(C)(C)C)C)=O)C(=O)OCCCCCCCCCCCC