NEOPENTYL(DIALLYL)OXY, TRI(DIOCTYL)PHOSPHATO TITANATE

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Keyword(s): Plastic additives ; Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID80893134

Structure

InChI Key HGKWLGMQLBRREH-UHFFFAOYSA-K
Smiles C1[O]([Ti+4]2([O-]P(OCCCCCCC)(OCCCCCCCC)=O)([O-]P(OCCCCCCCC)(OCCCCCCCC)=O)([O-]P(OCCCCCCCC)(OCCCCCCCCC)=O)[O-]CC1(C[O]2CC=C)CC)CC=C
InChI
InChI=1/C17H37O4P.C16H35O4P.C15H33O4P.C12H21O3.Ti/c1-3-5-7-9-11-13-15-17-21-22(18,19)20-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-19-20(16,17)18-14-12-10-8-6-4-2;1-4-7-14-10-12(6-3,9-13)11-15-8-5-2;/h3-17H2,1-2H3,(H,18,19);3-16H2,1-2H3,(H,17,18);3-15H2,1-2H3,(H,16,17);4-5H,1-2,6-11H2,3H3;/q;;;-1;+4/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C60H123O15P3Ti
Molecular Weight 1224.76
AlogP 16.77
Hydrogen Bond Acceptor 15.0
Number of Rotational Bond 58.0
Polar Surface Area 217.29
Heavy Atoms 79.0

Cross References

Resources Reference
CAS NUMBER 110438-25-0
NORMAN SUSDAT
CONTENTS