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(Z)-Cyclohexanon-5-carboxylic acid, 4-hydroxy-4-(methoxycarbonyl-2-ethyl)-, methyl ester

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

(Z)-Cyclohexanon-5-carboxylic acid, 4-hydroxy-4-(methoxycarbonyl-2-ethyl)-, methyl ester
SpectraBase Compound ID 3fNBPtxTIa9
InChI InChI=1S/C6H10O2.C4H8O2.C2H4O2/c7-5-1-2-6(8)4-3-5;1-3-4(5)6-2;1-4-2-3/h5,7H,1-4H2;3H2,1-2H3;2H,1H3
InChIKey GUNCSPSQUXNLJN-UHFFFAOYSA-N
Mol Weight 262.3 g/mol
Molecular Formula C12H22O6
Exact Mass 262.141638 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Bx7VJSFzFMk
Name (Z)-Cyclohexanon-5-carboxylic acid, 4-hydroxy-4-(methoxycarbonyl-2-ethyl)-, methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 262.141638422 u
Formula C12H22O6
InChI InChI=1S/C6H10O2.C4H8O2.C2H4O2/c7-5-1-2-6(8)4-3-5;1-3-4(5)6-2;1-4-2-3/h5,7H,1-4H2;3H2,1-2H3;2H,1H3
InChIKey GUNCSPSQUXNLJN-UHFFFAOYSA-N
Molecular Weight 262.302 g/mol
Nominal Mass 262 u
SMILES CCC(=O)OC.OC1CCC(=O)CC1.C(=O)OC