Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3100891M19
EPA CompTox DTXSID9052559

Structure

InChI Key KICUISADAVMYCJ-UHFFFAOYSA-N
Smiles CCCCC(CC)C(=O)OC
InChI
InChI=1S/C9H18O2/c1-4-6-7-8(5-2)9(10)11-3/h8H,4-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O2
Molecular Weight 158.13
AlogP 2.38
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 816-19-3
NORMAN SUSDAT
FDA SRS 3100891M19
PubChem 102491
ChemSpider 92566.0