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Methyl 5,5-dimethyl-3-benzyl-4-oxohexanoate

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

Methyl 5,5-dimethyl-3-benzyl-4-oxohexanoate
SpectraBase Compound ID 1oKorJTyvoL
InChI InChI=1S/C16H22O3/c1-16(2,3)15(18)13(11-14(17)19-4)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3
InChIKey GYYDOHBESOIODX-UHFFFAOYSA-N
Mol Weight 262.35 g/mol
Molecular Formula C16H22O3
Exact Mass 262.156895 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID HYo205dMrje
Name Methyl 5,5-dimethyl-3-benzyl-4-oxohexanoate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 262.156894565 u
Formula C16H22O3
InChI InChI=1S/C16H22O3/c1-16(2,3)15(18)13(11-14(17)19-4)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3
InChIKey GYYDOHBESOIODX-UHFFFAOYSA-N
Molecular Weight 262.349 g/mol
SMILES C(C(C(C)(C)C)=O)(CC(=O)OC)CC=1C=CC=CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.975887