Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 00C380UHNL
EPA CompTox DTXSID1061289

Structure

InChI Key IYTXKIXETAELAV-UHFFFAOYSA-N
Smiles CCCCCCC(=O)CC
InChI
InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O1
Molecular Weight 142.14
AlogP 2.94
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 925-78-0
NORMAN SUSDAT
FDA SRS 00C380UHNL
PubChem 61235
ChemSpider 55177.0