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4,6-Ditert-butylisophthalaldehyde

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

4,6-Ditert-butylisophthalaldehyde
SpectraBase Compound ID FRm3yzuUZlM
InChI InChI=1S/C16H22O2/c1-15(2,3)13-8-14(16(4,5)6)12(10-18)7-11(13)9-17/h7-10H,1-6H3
InChIKey NDUIJWFSMYIQDQ-UHFFFAOYSA-N
Mol Weight 246.35 g/mol
Molecular Formula C16H22O2
Exact Mass 246.16198 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2im1qA7zzIL
Name 4,6-Ditert-butylisophthalaldehyde
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 246.161979946 u
Formula C16H22O2
InChI InChI=1S/C16H22O2/c1-15(2,3)13-8-14(16(4,5)6)12(10-18)7-11(13)9-17/h7-10H,1-6H3
InChIKey NDUIJWFSMYIQDQ-UHFFFAOYSA-N
Molecular Weight 246.350 g/mol
SMILES C1(=CC(C(C)(C)C)=C(C=C1C=O)C=O)C(C)(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.887978