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4-Phenyl-4-oxo-3-tosylbutanal

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

4-Phenyl-4-oxo-3-tosylbutanal
SpectraBase Compound ID CRkACjevHDC
InChI InChI=1S/C17H16O4S/c1-13-7-9-15(10-8-13)22(20,21)16(11-12-18)17(19)14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3
InChIKey MMBPNPNFMVNHSQ-UHFFFAOYSA-N
Mol Weight 316.37 g/mol
Molecular Formula C17H16O4S
Exact Mass 316.07693 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 8Dc2Ei4NMNe
Name 4-Phenyl-4-oxo-3-tosylbutanal
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 316.076930165 u
Formula C17H16O4S
InChI InChI=1S/C17H16O4S/c1-13-7-9-15(10-8-13)22(20,21)16(11-12-18)17(19)14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3
InChIKey MMBPNPNFMVNHSQ-UHFFFAOYSA-N
Molecular Weight 316.371 g/mol
SMILES C(S(C=1C=CC(=CC1)C)(=O)=O)(C(=O)C=1C=CC=CC1)CC=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.911758