Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID001009104

Structure

InChI Key GZNRISJLOXVOSH-UHFFFAOYSA-N
Smiles CC(C)=O.N(C1=CC=CC=C1)C1=CC=CC=C1
InChI
InChI=1S/C12H11N.C3H6O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3(2)4/h1-10,13H;1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H17NO
Molecular Weight 227.13
AlogP 4.03
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 29.1
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 9003-79-6
NORMAN SUSDAT
PubChem 165719