Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60950274

Structure

InChI Key YLMJOCWAOWDKBL-UHFFFAOYSA-N
Smiles O=C(C)CC(C)CCCC
InChI
InChI=1/C9H18O/c1-4-5-6-8(2)7-9(3)10/h8H,4-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O
Molecular Weight 142.14
AlogP 2.79
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 27608-01-1
NORMAN SUSDAT
PubChem 119615