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Methyl 2-ethyl-4-ketohexylphthalate

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

Methyl 2-ethyl-4-ketohexylphthalate
SpectraBase Compound ID Fa11NXBcPMr
InChI InChI=1S/C17H22O5/c1-4-12(10-13(18)5-2)11-22-17(20)15-9-7-6-8-14(15)16(19)21-3/h6-9,12H,4-5,10-11H2,1-3H3
InChIKey IWVZRXUZWIDTRB-UHFFFAOYSA-N
Mol Weight 306.36 g/mol
Molecular Formula C17H22O5
Exact Mass 306.146724 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID AX9yxPhChYZ
Name Methyl 2-ethyl-4-ketohexylphthalate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 306.146723803 u
Formula C17H22O5
InChI InChI=1S/C17H22O5/c1-4-12(10-13(18)5-2)11-22-17(20)15-9-7-6-8-14(15)16(19)21-3/h6-9,12H,4-5,10-11H2,1-3H3
InChIKey IWVZRXUZWIDTRB-UHFFFAOYSA-N
Molecular Weight 306.358 g/mol
SMILES C1=CC=C(C(=C1)C(OCC(CC)CC(CC)=O)=O)C(OC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.925573