Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50867645

Structure

InChI Key GEVHTUNKMMCORO-UHFFFAOYSA-N
Smiles OCC1CC(C)CC(C)C1
InChI
InChI=1/C9H18O/c1-7-3-8(2)5-9(4-7)6-10/h7-10H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O
Molecular Weight 142.14
AlogP 2.05
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 68480-16-0
NORMAN SUSDAT
PubChem 109419