Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 775CF2Y50F
EPA CompTox DTXSID20176599

Structure

InChI Key HPMSQLYFMOOLKS-UHFFFAOYSA-N
Smiles CCOCC=C(C)C
InChI
InChI=1S/C7H14O/c1-4-8-6-5-7(2)3/h5H,4,6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14O1
Molecular Weight 114.1
AlogP 1.99
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 9.23
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 22094-00-4
NORMAN SUSDAT
FDA SRS 775CF2Y50F
PubChem 5463936
ChemSpider 4576450.0