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Phthalic acid, 3-(2-methoxyethyl)heptyl nonyl ester

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

Phthalic acid, 3-(2-methoxyethyl)heptyl nonyl ester
SpectraBase Compound ID 5xstniFN13V
InChI InChI=1S/C27H44O5/c1-4-6-8-9-10-11-14-20-31-26(28)24-16-12-13-17-25(24)27(29)32-22-19-23(15-7-5-2)18-21-30-3/h12-13,16-17,23H,4-11,14-15,18-22H2,1-3H3
InChIKey CTROOOQCWJBMGS-UHFFFAOYSA-N
Mol Weight 448.6 g/mol
Molecular Formula C27H44O5
Exact Mass 448.318875 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID AvuW5hYdCUN
Name Phthalic acid, 3-(2-methoxyethyl)heptyl nonyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 448.318874512 u
Formula C27H44O5
InChI InChI=1S/C27H44O5/c1-4-6-8-9-10-11-14-20-31-26(28)24-16-12-13-17-25(24)27(29)32-22-19-23(15-7-5-2)18-21-30-3/h12-13,16-17,23H,4-11,14-15,18-22H2,1-3H3
InChIKey CTROOOQCWJBMGS-UHFFFAOYSA-N
Molecular Weight 448.644 g/mol
SMILES C(C1=C(C=CC=C1)C(OCCC(CCCC)CCOC)=O)(OCCCCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.87869