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Phthalic acid, hexyl 4-methylpent-2-yl ester

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

Phthalic acid, hexyl 4-methylpent-2-yl ester
SpectraBase Compound ID 91Txhv8HDem
InChI InChI=1S/C20H30O4/c1-5-6-7-10-13-23-19(21)17-11-8-9-12-18(17)20(22)24-16(4)14-15(2)3/h8-9,11-12,15-16H,5-7,10,13-14H2,1-4H3
InChIKey ZBAIRADOKZMYQC-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 Fanh2RqN7XH
Name Phthalic acid, hexyl 4-methylpent-2-yl 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/c1-5-6-7-10-13-23-19(21)17-11-8-9-12-18(17)20(22)24-16(4)14-15(2)3/h8-9,11-12,15-16H,5-7,10,13-14H2,1-4H3
InChIKey ZBAIRADOKZMYQC-UHFFFAOYSA-N
Molecular Weight 334.456 g/mol
SMILES C1=CC=CC(=C1C(OCCCCCC)=O)C(OC(C)CC(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.936885