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Phthalic acid, hept-4-yl pentyl ester

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Phthalic acid, hept-4-yl pentyl ester
SpectraBase Compound ID BFKmgl3pmcv
InChI InChI=1S/C20H30O4/c1-4-7-10-15-23-19(21)17-13-8-9-14-18(17)20(22)24-16(11-5-2)12-6-3/h8-9,13-14,16H,4-7,10-12,15H2,1-3H3
InChIKey LTKDPOFEMXEYTR-UHFFFAOYSA-N
Mol Weight 334.46 g/mol
Molecular Formula C20H30O4
Exact Mass 334.214409 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID EhFglx7s63O
Name Phthalic acid, hept-4-yl pentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 334.214409442 u
Formula C20H30O4
InChI InChI=1S/C20H30O4/c1-4-7-10-15-23-19(21)17-13-8-9-14-18(17)20(22)24-16(11-5-2)12-6-3/h8-9,13-14,16H,4-7,10-12,15H2,1-3H3
InChIKey LTKDPOFEMXEYTR-UHFFFAOYSA-N
Molecular Weight 334.456 g/mol
SMILES C1=CC(=C(C=C1)C(OC(CCC)CCC)=O)C(OCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.873526