Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7S68A8S3WM
EPA CompTox DTXSID10171457

Structure

InChI Key OCAIYHCKLADPEG-UHFFFAOYSA-N
Smiles CCCCC(=O)OC(C)C
InChI
InChI=1S/C8H16O2/c1-4-5-6-8(9)10-7(2)3/h7H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O2
Molecular Weight 144.12
AlogP 2.13
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 18362-97-5
NORMAN SUSDAT
FDA SRS 7S68A8S3WM
PubChem 87598
ChemSpider 79025.0