Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4JT8Q9QOHI
EPA CompTox DTXSID2059358

Structure

InChI Key BZHMBWZPUJHVEE-UHFFFAOYSA-N
Smiles CC(C)CC(C)C
InChI
InChI=1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H16
Molecular Weight 100.13
AlogP 2.69
Number of Rotational Bond 2.0
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 108-08-7
NORMAN SUSDAT
FDA SRS 4JT8Q9QOHI
PubChem 7907
ChemSpider 7619.0