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Isophthalic acid, dodecyl 2-ethylbutyl ester

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Isophthalic acid, dodecyl 2-ethylbutyl ester
SpectraBase Compound ID Ee6ZGJnsA81
InChI InChI=1S/C26H42O4/c1-4-7-8-9-10-11-12-13-14-15-19-29-25(27)23-17-16-18-24(20-23)26(28)30-21-22(5-2)6-3/h16-18,20,22H,4-15,19,21H2,1-3H3
InChIKey SIUPHLIRIYYWBN-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 5ABFZOLXmwd
Name Isophthalic acid, dodecyl 2-ethylbutyl ester
Comments Computed using HOSE algorithm
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Exact Mass 418.308309828 u
Formula C26H42O4
InChI InChI=1S/C26H42O4/c1-4-7-8-9-10-11-12-13-14-15-19-29-25(27)23-17-16-18-24(20-23)26(28)30-21-22(5-2)6-3/h16-18,20,22H,4-15,19,21H2,1-3H3
InChIKey SIUPHLIRIYYWBN-UHFFFAOYSA-N
Molecular Weight 418.618 g/mol
SMILES C1(=CC=CC(=C1)C(=O)OCCCCCCCCCCCC)C(OCC(CC)CC)=O