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cis-4-Methyloctahydrocyclopenta[1,4]cyclobuta[1,2]benzen-5(6H)-one
SpectraBase Compound ID 6D1zYyGjF4b
InChI InChI=1S/C12H18O/c1-8-9-4-2-6-12(9)7-3-5-10(13)11(8)12/h8-9,11H,2-7H2,1H3/t8-,9+,11-,12-/m0/s1
InChIKey CILAGEUDZUHYTL-QCMRWSPLSA-N
Mol Weight 178.27 g/mol
Molecular Formula C12H18O
Exact Mass 178.135765 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID DxrHotqwOBO
Name cis-4-Methyloctahydrocyclopenta[1,4]cyclobuta[1,2]benzen-5(6H)-one
Appearance Colorless oil
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Exact Mass 178.135765199 u
Formula C12H18O
InChI InChI=1S/C12H18O/c1-8-9-4-2-6-12(9)7-3-5-10(13)11(8)12/h8-9,11H,2-7H2,1H3/t8-,9+,11-,12-/m0/s1
InChIKey CILAGEUDZUHYTL-QCMRWSPLSA-N
Instrument Name Agilent MS5977A MSD-Agilent 7890 B
Ionization Type EI
Literature Reference DOI 10.1002/anie.201700837
Molecular Weight 178.275 g/mol
Quality 217
Reported Formula C12H18O
SMILES C1([C@@]2([C@]([C@@]3([C@]2(CCC3)CCC1)[H])(C)[H])[H])=O
SPLASH splash10-024i-1900000000-500da3fe17767e8c86e4
Sample Comments dr = 67:33
Source of Spectrum ACI-56-SM49-cis-6 (DOI: 10.1002/anie.201700837)
Thin-Layer Chromatography 0.20 (P/Et2O, 10:1) [KMnO4]
Wiley ID 1895710