Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3052355

Structure

InChI Key XZAQOBPFWUNKMM-UHFFFAOYSA-N
Smiles CC(C)C1CCC(CC1)C(C)CO
InChI
InChI=1S/C12H24O/c1-9(2)11-4-6-12(7-5-11)10(3)8-13/h9-13H,4-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H24O1
Molecular Weight 184.18
AlogP 3.08
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 67634-03-1
NORMAN SUSDAT
PubChem 106731
ChemSpider 96063.0