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Phthalic acid, decyl hept-3-yl ester

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

Phthalic acid, decyl hept-3-yl ester
SpectraBase Compound ID 4yFSfkO9sS6
InChI InChI=1S/C25H40O4/c1-4-7-9-10-11-12-13-16-20-28-24(26)22-18-14-15-19-23(22)25(27)29-21(6-3)17-8-5-2/h14-15,18-19,21H,4-13,16-17,20H2,1-3H3
InChIKey QTJAELYKVZTPIY-UHFFFAOYSA-N
Mol Weight 404.6 g/mol
Molecular Formula C25H40O4
Exact Mass 404.29266 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 9TDHoUhOLW2
Name Phthalic acid, decyl hept-3-yl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-4-7-9-10-11-12-13-16-20-28-24(26)22-18-14-15-19-23(22)25(27)29-21(6-3)17-8-5-2/h14-15,18-19,21H,4-13,16-17,20H2,1-3H3
InChIKey QTJAELYKVZTPIY-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES C1=CC=CC(=C1C(OC(CC)CCCC)=O)C(OCCCCCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.855532