Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 57PD1RF6G7
EPA CompTox DTXSID2074950

Structure

InChI Key UIZVMOZAXAMASY-UHFFFAOYSA-N
Smiles OCCCCC=C
InChI
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h2,7H,1,3-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O1
Molecular Weight 100.09
AlogP 1.34
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 20.23
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 821-41-0
NORMAN SUSDAT
FDA SRS 57PD1RF6G7
PubChem 69963
ChemSpider 63156.0