Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R9B2WH0KBL
EPA CompTox DTXSID4051536

Structure

InChI Key LTFTWJYRQNTCHI-UHFFFAOYNA-N
Smiles CCCC(O)C#C
InChI
InChI=1S/C6H10O/c1-3-5-6(7)4-2/h2,6-7H,3,5H2,1H3/t6-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10O1
Molecular Weight 98.07
AlogP 0.78
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 20.23
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 105-31-7
NORMAN SUSDAT
FDA SRS R9B2WH0KBL
ChemSpider 7460.0