Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00864629

Structure

InChI Key NHIMSNHOEAVUKE-UHFFFAOYSA-N
Smiles O=C(CCC)C(C)CC
InChI
InChI=1/C8H16O/c1-4-6-8(9)7(3)5-2/h7H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O
Molecular Weight 128.12
AlogP 2.4
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 15726-15-5
NORMAN SUSDAT
PubChem 27470