Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80209231

Structure

InChI Key JSMHPWIYMAUZPU-UHFFFAOYSA-N
Smiles CC(C)OC(=O)CC(C)(C)C
InChI
InChI=1S/C9H18O2/c1-7(2)11-8(10)6-9(3,4)5/h7H,6H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O2
Molecular Weight 158.13
AlogP 2.37
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 60498-66-0
NORMAN SUSDAT
PubChem 108954
ChemSpider 97980.0