BARIUM BIS(2-ETHYLHEXANOATE)

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Keyword(s): Food Contact Chemicals ; Plastic additives ; Drinking Water Chemicals
Molecule Category Salt-form
UNII QOU5ZV191I
EPA CompTox DTXSID8044888

Structure

InChI Key VJFFDDQGMMQGTQ-UHFFFAOYSA-L
Smiles [Ba+2].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O
InChI
InChI=1/2C8H16O2.Ba/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H30BaO4
Molecular Weight 424.12
AlogP 1.52
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 80.26
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 2457-01-4
NORMAN SUSDAT
FDA SRS QOU5ZV191I
PubChem 102821
ChemSpider 92879.0
CONTENTS