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Isophthalic acid, decyl 1-propylbutyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, decyl 1-propylbutyl ester
SpectraBase Compound ID AehtAB9HDWj
InChI InChI=1S/C25H40O4/c1-4-7-8-9-10-11-12-13-19-28-24(26)21-17-14-18-22(20-21)25(27)29-23(15-5-2)16-6-3/h14,17-18,20,23H,4-13,15-16,19H2,1-3H3
InChIKey HACYZLTUDBHWAH-UHFFFAOYSA-N
Mol Weight 404.6 g/mol
Molecular Formula C25H40O4
Exact Mass 404.29266 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BfT5txlsPzC
Name Isophthalic acid, decyl 1-propylbutyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-4-7-8-9-10-11-12-13-19-28-24(26)21-17-14-18-22(20-21)25(27)29-23(15-5-2)16-6-3/h14,17-18,20,23H,4-13,15-16,19H2,1-3H3
InChIKey HACYZLTUDBHWAH-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES C1=CC(=CC(=C1)C(=O)OCCCCCCCCCC)C(OC(CCC)CCC)=O