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Phthalic acid, hept-2-yl isohexyl ester

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

Phthalic acid, hept-2-yl isohexyl ester
SpectraBase Compound ID EAUt6UNX9S2
InChI InChI=1S/C21H32O4/c1-5-6-7-12-17(4)25-21(23)19-14-9-8-13-18(19)20(22)24-15-10-11-16(2)3/h8-9,13-14,16-17H,5-7,10-12,15H2,1-4H3
InChIKey RKWIFAYCSARQLN-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 CEChMrtSAsq
Name Phthalic acid, hept-2-yl isohexyl 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/c1-5-6-7-12-17(4)25-21(23)19-14-9-8-13-18(19)20(22)24-15-10-11-16(2)3/h8-9,13-14,16-17H,5-7,10-12,15H2,1-4H3
InChIKey RKWIFAYCSARQLN-UHFFFAOYSA-N
Molecular Weight 348.483 g/mol
SMILES C1=CC(=C(C=C1)C(OC(C)CCCCC)=O)C(OCCCC(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.957579