Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00866825

Structure

InChI Key JFKHPWLOPZASHC-UHFFFAOYSA-N
Smiles CCC(C)CCC(C)(CC)OC(C)=O
InChI
InChI=1S/C12H24O2/c1-6-10(3)8-9-12(5,7-2)14-11(4)13/h10H,6-9H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H24O2
Molecular Weight 200.18
AlogP 3.54
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 60763-42-0
NORMAN SUSDAT
PubChem 108506
ChemSpider 97562.0