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6-Tert-butyloxy-4.alpha.-acetoxy-5-methylbicyclo[4.3.0]non-1-en-3-one isomer

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

6-Tert-butyloxy-4.alpha.-acetoxy-5-methylbicyclo[4.3.0]non-1-en-3-one isomer
SpectraBase Compound ID Fr9IBZBYw6E
InChI InChI=1S/C16H24O4/c1-10(17)19-13-9-16(5)11(8-12(13)18)6-7-14(16)20-15(2,3)4/h8,13-14H,6-7,9H2,1-5H3/t13-,14+,16+/m1/s1
InChIKey KCENOVIKWQAACA-YCPHGPKFSA-N
Mol Weight 280.36 g/mol
Molecular Formula C16H24O4
Exact Mass 280.167459 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID JK9USHSst3J
Name 6-Tert-butyloxy-4.alpha.-acetoxy-5-methylbicyclo[4.3.0]non-1-en-3-one isomer
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 280.167459249 u
Formula C16H24O4
InChI InChI=1S/C16H24O4/c1-10(17)19-13-9-16(5)11(8-12(13)18)6-7-14(16)20-15(2,3)4/h8,13-14H,6-7,9H2,1-5H3/t13-,14+,16+/m1/s1
InChIKey KCENOVIKWQAACA-YCPHGPKFSA-N
SMILES [C@@]12(C(=CC(=O)[C@@](C2)(OC(=O)C)[H])CC[C@@]1(OC(C)(C)C)[H])C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.877947