Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y5EBF8X9L6
EPA CompTox DTXSID70956560

Structure

InChI Key JRPPVSMCCSLJPL-UHFFFAOYSA-N
Smiles CC(C)CCCCCC=O
InChI
InChI=1S/C9H18O/c1-9(2)7-5-3-4-6-8-10/h8-9H,3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O1
Molecular Weight 142.14
AlogP 2.79
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 35127-50-5
NORMAN SUSDAT
FDA SRS Y5EBF8X9L6
PubChem 169665
ChemSpider 148375.0