Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20968830

Structure

InChI Key IGSWOIOCVJEQRH-UHFFFAOYSA-N
Smiles OCC(CCC)CC(C)C
InChI
InChI=1/C9H20O/c1-4-5-9(7-10)6-8(2)3/h8-10H,4-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H20O
Molecular Weight 144.15
AlogP 2.44
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 54004-41-0
NORMAN SUSDAT
PubChem 103862