Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20950275

Structure

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

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O
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 27608-03-3
NORMAN SUSDAT
PubChem 119678