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Isophthalic acid, heptadecyl 1-propylbutyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, heptadecyl 1-propylbutyl ester
SpectraBase Compound ID LInQZ6Yzezp
InChI InChI=1S/C32H54O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-35-31(33)28-24-21-25-29(27-28)32(34)36-30(22-5-2)23-6-3/h21,24-25,27,30H,4-20,22-23,26H2,1-3H3
InChIKey XTFDLYNRLRYKEF-UHFFFAOYSA-N
Mol Weight 502.8 g/mol
Molecular Formula C32H54O4
Exact Mass 502.40221 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 16N8Fq2QZu2
Name Isophthalic acid, heptadecyl 1-propylbutyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 502.402210215 u
Formula C32H54O4
InChI InChI=1S/C32H54O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-35-31(33)28-24-21-25-29(27-28)32(34)36-30(22-5-2)23-6-3/h21,24-25,27,30H,4-20,22-23,26H2,1-3H3
InChIKey XTFDLYNRLRYKEF-UHFFFAOYSA-N
Molecular Weight 502.780 g/mol
SMILES C1=CC(=CC(=C1)C(=O)OCCCCCCCCCCCCCCCCC)C(OC(CCC)CCC)=O