Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5S52JAD8P7
EPA CompTox DTXSID2061012

Structure

InChI Key GWESVXSMPKAFAS-UHFFFAOYSA-N
Smiles CC(C)C1CCCCC1
InChI
InChI=1S/C9H18/c1-8(2)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18
Molecular Weight 126.14
AlogP 3.22
Number of Rotational Bond 1.0
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 696-29-7
NORMAN SUSDAT
FDA SRS 5S52JAD8P7
PubChem 12763
ChemSpider 12239.0