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

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Keyword(s): Food Contact Chemicals ; Plastic additives
Molecule Category Free-form
EPA CompTox DTXSID40893110

Structure

InChI Key FIUYAWDAEJWJES-UHFFFAOYSA-M
Smiles C(CCC(CC)COP(OCC(CC)CCCC)(OP1([O-][Ti+4]234([O-]CC(CC)(COCC=C)COCC=C)([O-]1)[O-]P(OP(OCC(CC)CCCC)(OCC(CC)CCCC)=O)([O-]2)=O)=O)=O)C.C(CCC(CC)COP(OCC(CC)CCCC)(OP([O-]3)([O-]4)=O)=O)C.[H+].[H+].[H+].[H+].[H+]
InChI
InChI=1/3C16H36O7P2.C12H21O3.Ti/c3*1-5-9-11-15(7-3)13-21-25(20,23-24(17,18)19)22-14-16(8-4)12-10-6-2;1-4-7-14-10-12(6-3,9-13)11-15-8-5-2;/h3*15-16H,5-14H2,1-4H3,(H2,17,18,19);4-5H,1-2,6-11H2,3H3;/q;;;-1;+4/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C60H128O24P6Ti
Molecular Weight 1466.67
AlogP 17.52
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 58.0
Polar Surface Area 351.22
Heavy Atoms 91.0

Cross References

Resources Reference
CAS NUMBER 103432-54-8
NORMAN SUSDAT
CONTENTS