2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-ONE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 077U78EJL5
EPA CompTox DTXSID10173830

Structure

InChI Key NAXZOZQQIIMORY-UHFFFAOYSA-N
Smiles CC1=CCCC(C)(C)C1=O
InChI
InChI=1S/C9H14O/c1-7-5-4-6-9(2,3)8(7)10/h5H,4,6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O1
Molecular Weight 138.1
AlogP 2.32
Hydrogen Bond Acceptor 1.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 20013-73-4
NORMAN SUSDAT
FDA SRS 077U78EJL5
PubChem 88332
ChemSpider 79688.0
CONTENTS