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Isophthalic acid, heptyl 4-nitrophenyl ester

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Isophthalic acid, heptyl 4-nitrophenyl ester
SpectraBase Compound ID 3ZTpenMpsHc
InChI InChI=1S/C21H23NO6/c1-2-3-4-5-6-14-27-20(23)16-8-7-9-17(15-16)21(24)28-19-12-10-18(11-13-19)22(25)26/h7-13,15H,2-6,14H2,1H3
InChIKey URCIIXVSRBXXES-UHFFFAOYSA-N
Mol Weight 385.42 g/mol
Molecular Formula C21H23NO6
Exact Mass 385.152537 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1nwx2d4Xx3v
Name Isophthalic acid, heptyl 4-nitrophenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 385.152537459 u
Formula C21H23NO6
InChI InChI=1S/C21H23NO6/c1-2-3-4-5-6-14-27-20(23)16-8-7-9-17(15-16)21(24)28-19-12-10-18(11-13-19)22(25)26/h7-13,15H,2-6,14H2,1H3
InChIKey URCIIXVSRBXXES-UHFFFAOYSA-N
Molecular Weight 385.416 g/mol
SMILES C1(=CC=C(C=C1)OC(C1=CC(=CC=C1)C(OCCCCCCC)=O)=O)N(=O)=O