Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID601009102

Structure

InChI Key RCLNJBOMKAYJLR-UHFFFAOYSA-N
Smiles NC1=CC=CC=C1.CCCCCCC=O
InChI
InChI=1S/C7H14O.C6H7N/c1-2-3-4-5-6-7-8;7-6-4-2-1-3-5-6/h7H,2-6H2,1H3;1-5H,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H21NO
Molecular Weight 207.16
AlogP 3.42
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 43.09
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 9003-50-3
NORMAN SUSDAT
PubChem 165718