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Methyl 3 - (4'-acetyl-2'-carboxy-phenyl)- 1.beta.,3.beta. - dimethyl - 2 - oxo - cyclohexane - carboxylate (in lactol form)

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

Methyl 3 - (4'-acetyl-2'-carboxy-phenyl)- 1.beta.,3.beta. - dimethyl - 2 - oxo - cyclohexane - carboxylate (in lactol form)
SpectraBase Compound ID 7UFFHSyhH2O
InChI InChI=1S/C19H22O6/c1-11(20)12-6-7-14(13(10-12)15(21)22)18(2)8-5-9-19(3,16(18)23)17(24)25-4/h6-7,10H,5,8-9H2,1-4H3,(H,21,22)/t18-,19-/m1/s1
InChIKey FKXSLXJJCRRHKT-RTBURBONSA-N
Mol Weight 346.38 g/mol
Molecular Formula C19H22O6
Exact Mass 346.141638 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 1oUeesfFTet
Name Methyl 3 - (4'-acetyl-2'-carboxy-phenyl)- 1.beta.,3.beta. - dimethyl - 2 - oxo - cyclohexane - carboxylate (in lactol form)
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 346.141638422 u
Formula C19H22O6
InChI InChI=1S/C19H22O6/c1-11(20)12-6-7-14(13(10-12)15(21)22)18(2)8-5-9-19(3,16(18)23)17(24)25-4/h6-7,10H,5,8-9H2,1-4H3,(H,21,22)/t18-,19-/m1/s1
InChIKey FKXSLXJJCRRHKT-RTBURBONSA-N
Molecular Weight 346.379 g/mol
SMILES [C@]1(C([C@](C=2C(=CC(=CC2)C(=O)C)C(=O)O)(C)CCC1)=O)(C(=O)OC)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.830779