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Isophthalic acid, hept-2-yl undecyl ester

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

Isophthalic acid, hept-2-yl undecyl ester
SpectraBase Compound ID GE7EHImodaz
InChI InChI=1S/C26H42O4/c1-4-6-8-9-10-11-12-13-15-20-29-25(27)23-18-16-19-24(21-23)26(28)30-22(3)17-14-7-5-2/h16,18-19,21-22H,4-15,17,20H2,1-3H3
InChIKey GFLBLQIOHZBVLC-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 K4YSRYFCKoS
Name Isophthalic acid, hept-2-yl undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 418.308309828 u
Formula C26H42O4
InChI InChI=1S/C26H42O4/c1-4-6-8-9-10-11-12-13-15-20-29-25(27)23-18-16-19-24(21-23)26(28)30-22(3)17-14-7-5-2/h16,18-19,21-22H,4-15,17,20H2,1-3H3
InChIKey GFLBLQIOHZBVLC-UHFFFAOYSA-N
Molecular Weight 418.618 g/mol
SMILES C1=C(C=C(C=C1)C(OC(C)CCCCC)=O)C(=O)OCCCCCCCCCCC