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Isophthalic acid, dodecyl hept-3-yl ester

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

Isophthalic acid, dodecyl hept-3-yl ester
SpectraBase Compound ID 4ARKmJR6Knp
InChI InChI=1S/C27H44O4/c1-4-7-9-10-11-12-13-14-15-16-21-30-26(28)23-18-17-19-24(22-23)27(29)31-25(6-3)20-8-5-2/h17-19,22,25H,4-16,20-21H2,1-3H3
InChIKey AYIBDSBDLXEMLW-UHFFFAOYSA-N
Mol Weight 432.6 g/mol
Molecular Formula C27H44O4
Exact Mass 432.32396 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3coY3Wfa595
Name Isophthalic acid, dodecyl hept-3-yl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 432.323959893 u
Formula C27H44O4
InChI InChI=1S/C27H44O4/c1-4-7-9-10-11-12-13-14-15-16-21-30-26(28)23-18-17-19-24(22-23)27(29)31-25(6-3)20-8-5-2/h17-19,22,25H,4-16,20-21H2,1-3H3
InChIKey AYIBDSBDLXEMLW-UHFFFAOYSA-N
Molecular Weight 432.645 g/mol
SMILES C1=C(C=C(C=C1)C(=O)OCCCCCCCCCCCC)C(OC(CC)CCCC)=O