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Isophthalic acid, 3-methylbutyl tridecyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 3-methylbutyl tridecyl ester
SpectraBase Compound ID 6d8y4jWtAWN
InChI InChI=1S/C26H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-19-29-25(27)23-16-15-17-24(21-23)26(28)30-20-18-22(2)3/h15-17,21-22H,4-14,18-20H2,1-3H3
InChIKey IWRPQJKOCVHKEZ-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 Dgn0rU92hnr
Name Isophthalic acid, 3-methylbutyl tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 418.308309828 u
Formula C26H42O4
InChI InChI=1S/C26H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-19-29-25(27)23-16-15-17-24(21-23)26(28)30-20-18-22(2)3/h15-17,21-22H,4-14,18-20H2,1-3H3
InChIKey IWRPQJKOCVHKEZ-UHFFFAOYSA-N
Molecular Weight 418.618 g/mol
SMILES C1(=CC=CC(=C1)C(OCCC(C)C)=O)C(=O)OCCCCCCCCCCCCC