John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=CNYQuLJUJFn SpectraBase Spectrum ID=7t1XyIuyH4

(accessed ).
acetic acid (5-isopropyl-3,6-diketo-2-methyl-1-cyclohexa-1,4-dienyl) ester
SpectraBase Compound ID CNYQuLJUJFn
InChI InChI=1S/C12H14O4/c1-6(2)9-5-10(14)7(3)12(11(9)15)16-8(4)13/h5-6H,1-4H3
InChIKey QCEWVPNJDGTKTB-UHFFFAOYSA-N
Mol Weight 222.24 g/mol
Molecular Formula C12H14O4
Exact Mass 222.089209 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7t1XyIuyH4
Name acetic acid (5-isopropyl-3,6-diketo-2-methyl-1-cyclohexa-1,4-dienyl) ester
Compound Number 16
Copyright Copyright © 2016-2020 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C12H14O4
InChI InChI=1S/C12H14O4/c1-6(2)9-5-10(14)7(3)12(11(9)15)16-8(4)13/h5-6H,1-4H3
InChIKey QCEWVPNJDGTKTB-UHFFFAOYSA-N
Literature Reference Author E.BURGUENO-TAPIA,P.JOSEPH-NATHAN
Literature Reference Citation MAGN.RES.CHEM.,38,390(2000)
Literature Reference DOI 10.1002/1097-458x(200005)38:5<390::aid-mrc645>3.3.co;2-0
Molecular Weight 222.241 g/mol
Solvent DMSO-D6
Source File Reference UWBS1508
SpectraBase Batch ID DMbKRPONWF0