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Adipic acid, isohexyl 2-phenylethyl ester

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

Adipic acid, isohexyl 2-phenylethyl ester
SpectraBase Compound ID 6UuTma7ImYV
InChI InChI=1S/C20H30O4/c1-17(2)9-8-15-23-19(21)12-6-7-13-20(22)24-16-14-18-10-4-3-5-11-18/h3-5,10-11,17H,6-9,12-16H2,1-2H3
InChIKey OXTKRXOHCRWXER-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 JUQcNzVvFUk
Name Adipic acid, isohexyl 2-phenylethyl 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/c1-17(2)9-8-15-23-19(21)12-6-7-13-20(22)24-16-14-18-10-4-3-5-11-18/h3-5,10-11,17H,6-9,12-16H2,1-2H3
InChIKey OXTKRXOHCRWXER-UHFFFAOYSA-N
Molecular Weight 334.456 g/mol
SMILES C(C(=O)OCCC1=CC=CC=C1)CCCC(OCCCC(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.812738