Debug Info

object
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_id
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8F68NIMjwNL
spectrumID
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8F68NIMjwNL
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CNHS2X:59130:1
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analyticalTechnique
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13C NMR
analyticalTechniqueLongName
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13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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3,5-Dimethyl-6-(1-methylbutyl)tetrahydropyran-2-one
SpectraBase Compound ID AtGlDzf88qr
InChI InChI=1S/C12H22O2/c1-5-6-8(2)11-9(3)7-10(4)12(13)14-11/h8-11H,5-7H2,1-4H3/t8-,9-,10-,11+/m1/s1
InChIKey AZBHSLUQWMFDHU-DBIOUOCHSA-N
Mol Weight 198.31 g/mol
Molecular Formula C12H22O2
Exact Mass 198.16198 g/mol
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13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8F68NIMjwNL
Name 3,5-Dimethyl-6-(1-methylbutyl)tetrahydropyran-2-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 198.161979946 u
Formula C12H22O2
InChI InChI=1S/C12H22O2/c1-5-6-8(2)11-9(3)7-10(4)12(13)14-11/h8-11H,5-7H2,1-4H3/t8-,9-,10-,11+/m1/s1
InChIKey AZBHSLUQWMFDHU-DBIOUOCHSA-N
Molecular Weight 198.306 g/mol
SMILES C1(O[C@]([C@@](C[C@]1(C)[H])(C)[H])([C@@](CCC)(C)[H])[H])=O
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