Keyword(s): Human Metabolites
Molecule Category Free-form
UNII L4RU749510
EPA CompTox DTXSID0041519

Structure

InChI Key BKQICAFAUMRYLZ-UHFFFAOYNA-N
Smiles CCCC(C)C(O)CC
InChI
InChI=1S/C8H18O/c1-4-6-7(3)8(9)5-2/h7-9H,4-6H2,1-3H3/t7-,8+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H18O1
Molecular Weight 130.14
AlogP 2.19
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 20.23
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 14979-39-6
NORMAN SUSDAT
FDA SRS L4RU749510
ChemSpider 25131.0