KTA

(S)-CYCLOHEXANONE-2-ACETATE

Created:2006-09-19
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count23
Chiral Atom Count1
Bond Count23
Aromatic Bond Count0
2D diagram of KTA

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Chemical Component Summary

Name(S)-CYCLOHEXANONE-2-ACETATE
Systematic Name (OpenEye OEToolkits)2-[(1S)-3-oxocyclohexyl]ethanoic acid
FormulaC8 H12 O3
Molecular Weight156.179
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)CC1CC(=O)CCC1
SMILESCACTVS3.341OC(=O)C[CH]1CCCC(=O)C1
SMILESOpenEye OEToolkits1.5.0C1CC(CC(=O)C1)CC(=O)O
Canonical SMILESCACTVS3.341 OC(=O)C[C@H]1CCCC(=O)C1
Canonical SMILESOpenEye OEToolkits1.5.0 C1C[C@@H](CC(=O)C1)CC(=O)O
InChIInChI1.03 InChI=1S/C8H12O3/c9-7-3-1-2-6(4-7)5-8(10)11/h6H,1-5H2,(H,10,11)/t6-/m0/s1
InChIKeyInChI1.03 RYTWPAUCABOYJP-LURJTMIESA-N

Related Resource References

Resource NameReference
PubChem 7122931
ChEBI CHEBI:87405
CCDC/CSD UFEBOW
COD 2012569