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Phthalic acid, 5-methylhex-2-yl hexyl ester

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

Phthalic acid, 5-methylhex-2-yl hexyl ester
SpectraBase Compound ID 3Fb0NxlsQtT
InChI InChI=1S/C21H32O4/c1-5-6-7-10-15-24-20(22)18-11-8-9-12-19(18)21(23)25-17(4)14-13-16(2)3/h8-9,11-12,16-17H,5-7,10,13-15H2,1-4H3
InChIKey NLXBORCJIGUOJH-UHFFFAOYSA-N
Mol Weight 348.5 g/mol
Molecular Formula C21H32O4
Exact Mass 348.23006 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Dl8lMMXb6ZQ
Name Phthalic acid, 5-methylhex-2-yl hexyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 348.230059506 u
Formula C21H32O4
InChI InChI=1S/C21H32O4/c1-5-6-7-10-15-24-20(22)18-11-8-9-12-19(18)21(23)25-17(4)14-13-16(2)3/h8-9,11-12,16-17H,5-7,10,13-15H2,1-4H3
InChIKey NLXBORCJIGUOJH-UHFFFAOYSA-N
Molecular Weight 348.483 g/mol
SMILES C1=CC=CC(=C1C(OCCCCCC)=O)C(OC(C)CCC(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.934142