Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID10173219

Structure

InChI Key WBGDNDKJQZGXRE-UHFFFAOYSA-N
Smiles CCC(CC)(CC)CC1=C(O)C=C(C=C1)C(C)(C)C1=CC(CC(CC)(CC)CC)=C(O)C=C1
InChI
InChI=1S/C31H48O2/c1-9-30(10-2,11-3)21-23-15-16-26(20-28(23)33)29(7,8)25-17-18-27(32)24(19-25)22-31(12-4,13-5)14-6/h15-20,32-33H,9-14,21-22H2,1-8H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H48O2
Molecular Weight 452.37
AlogP 8.94
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 40.46
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 19546-20-4
NORMAN SUSDAT
PubChem 88147