Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20916134

Structure

InChI Key JDXDZOPSWDWWDU-UHFFFAOYSA-N
Smiles OCC(C)CC1CC(C)CC1(C)C
InChI
InChI=1/C12H24O/c1-9-5-11(6-10(2)8-13)12(3,4)7-9/h9-11,13H,5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H24O
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
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 94201-31-7
NORMAN SUSDAT
PubChem 11971332