1-PROPANONE, 2-METHYL-1-(4-METHYLPHENYL)-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R22HF43RUJ
EPA CompTox DTXSID8074578

Structure

InChI Key VLKIRFAISMBUCB-UHFFFAOYSA-N
Smiles CC(C)C(=O)c1ccc(C)cc1
InChI
InChI=1S/C11H14O/c1-8(2)11(12)10-6-4-9(3)5-7-10/h4-8H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O1
Molecular Weight 162.1
AlogP 2.83
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 50390-51-7
NORMAN SUSDAT
FDA SRS R22HF43RUJ
PubChem 576829
ChemSpider 501467.0
CONTENTS