Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9068798

Structure

InChI Key LCEHKIHBHIJPCD-UHFFFAOYSA-N
Smiles CC(C)CCCCC=O
InChI
InChI=1S/C8H16O/c1-8(2)6-4-3-5-7-9/h7-8H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O1
Molecular Weight 128.12
AlogP 2.4
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 52738-99-5
NORMAN SUSDAT
PubChem 104307
ChemSpider 94167.0