Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6066157

Structure

InChI Key VDHBXQMYKGNZRP-UHFFFAOYSA-N
Smiles CCCCOCC(C)C
InChI
InChI=1S/C8H18O/c1-4-5-6-9-7-8(2)3/h8H,4-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H18O1
Molecular Weight 130.14
AlogP 2.46
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 9.23
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 17071-47-5
NORMAN SUSDAT
PubChem 86932
ChemSpider 78423.0