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Isophthalic acid, hept-3-yl hexadecyl ester

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

Isophthalic acid, hept-3-yl hexadecyl ester
SpectraBase Compound ID Ia5kbbp6mz7
InChI InChI=1S/C31H52O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(32)27-22-21-23-28(26-27)31(33)35-29(6-3)24-8-5-2/h21-23,26,29H,4-20,24-25H2,1-3H3
InChIKey GGAFKXAWDCXGNF-UHFFFAOYSA-N
Mol Weight 488.8 g/mol
Molecular Formula C31H52O4
Exact Mass 488.38656 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID ItgK647Y04x
Name Isophthalic acid, hept-3-yl hexadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 488.386560150 u
Formula C31H52O4
InChI InChI=1S/C31H52O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(32)27-22-21-23-28(26-27)31(33)35-29(6-3)24-8-5-2/h21-23,26,29H,4-20,24-25H2,1-3H3
InChIKey GGAFKXAWDCXGNF-UHFFFAOYSA-N
Molecular Weight 488.753 g/mol
SMILES C1=C(C=C(C=C1)C(=O)OCCCCCCCCCCCCCCCC)C(OC(CC)CCCC)=O