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Isophthalic acid, hept-3-yl undecyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Isophthalic acid, hept-3-yl undecyl ester
SpectraBase Compound ID KJ0MSakfmgI
InChI InChI=1S/C26H42O4/c1-4-7-9-10-11-12-13-14-15-20-29-25(27)22-17-16-18-23(21-22)26(28)30-24(6-3)19-8-5-2/h16-18,21,24H,4-15,19-20H2,1-3H3
InChIKey WZBANEZECOIFKR-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 3zPsX2lFWsM
Name Isophthalic acid, hept-3-yl undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 418.308309828 u
Formula C26H42O4
InChI InChI=1S/C26H42O4/c1-4-7-9-10-11-12-13-14-15-20-29-25(27)22-17-16-18-23(21-22)26(28)30-24(6-3)19-8-5-2/h16-18,21,24H,4-15,19-20H2,1-3H3
InChIKey WZBANEZECOIFKR-UHFFFAOYSA-N
Molecular Weight 418.618 g/mol
SMILES C1=C(C=C(C=C1)C(=O)OCCCCCCCCCCC)C(OC(CC)CCCC)=O