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3-Benzyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

View entire compound with spectra: 1 FTIR

3-Benzyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SpectraBase Compound ID MN5zbo3UOA
InChI InChI=1S/C17H22O/c1-16(2)14-9-10-17(16,3)15(18)13(14)11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14+,17-/m0/s1
InChIKey ATKKWWVUCJUNJV-VBQJREDUSA-N
Mol Weight 242.36 g/mol
Molecular Formula C17H22O
Exact Mass 242.167065 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID IFeJKzmpsaw
Name 3-Benzyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 242.167065327 u
Formula C17H22O
InChI InChI=1S/C17H22O/c1-16(2)14-9-10-17(16,3)15(18)13(14)11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14+,17-/m0/s1
InChIKey ATKKWWVUCJUNJV-VBQJREDUSA-N
Molecular Weight 242.362 g/mol
SMILES [C@@]12(C([C@@](C)(CC2)C([C@]1(CC=1C=CC=CC1)[H])=O)(C)C)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.911985