Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40866960

Structure

InChI Key AWYGYJMZAKVOQO-UHFFFAOYSA-N
Smiles OC(C)C(C)CC=C(C)C
InChI
InChI=1/C9H18O/c1-7(2)5-6-8(3)9(4)10/h5,8-10H,6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O
Molecular Weight 142.14
AlogP 2.36
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 63024-79-3
NORMAN SUSDAT
PubChem 112531