TITANIUM, BIS(2,4-PENTANEDIONATO-O,O')(1,3-PROPANEDIOLATO-O,O')-

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Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID30893987

Structure

InChI Key TZEZCQBEDJXSQF-UHFFFAOYSA-N
Smiles [H][C-]1C(C)=[O][Ti+4]23([O-]CCC[O-]2)([O]=C1C)[O]=C(C)[C-]([H])C(C)=[O]3
InChI
InChI=1S/2C5H7O2.C3H6O2.Ti/c2*1-4(6)3-5(2)7;4-2-1-3-5;/h2*3H,1-2H3;1-3H2;/q2*-1;-2;+4

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20O6Ti
Molecular Weight 320.07
AlogP -1.17
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 114.4
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 36870-02-7
NORMAN SUSDAT
PubChem 138394559
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