Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JA8S3CU9U5
EPA CompTox DTXSID4063878

Structure

InChI Key FPKISACHVIIMRA-UHFFFAOYSA-N
Smiles CC(C)C1CCC(=O)CC1
InChI
InChI=1S/C9H16O/c1-7(2)8-3-5-9(10)6-4-8/h7-8H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O1
Molecular Weight 140.12
AlogP 2.4
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 5432-85-9
NORMAN SUSDAT
FDA SRS JA8S3CU9U5
PubChem 79488
ChemSpider 71801.0