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68937-40-6

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Basic Information
CAS No.: 68937-40-6
Name: Tris(isobutylphenyl) phosphate
Molecular Structure:
Molecular Structure of 68937-40-6 (Tris(isobutylphenyl) phosphate)
Formula: C30H39O4P
Molecular Weight: 494.60
Synonyms: Tris[4-(2-methylpropyl)phenyl] phosphate
EINECS: 273-065-8
Density: 1.083g/cm3
Boiling Point: 534.5°C at 760 mmHg
Flash Point: 290°C
Safety: Moderately toxic by skin contact. A skin irritant. When heated to decomposition it emits toxic vapors of POx.
PSA: 54.57000
LogP: 8.92700
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Chemistry

Molecule structure of Isobutylenated phenol phosphate (3:1) (CAS NO.68937-40-6) :

IUPAC Name: tris[4-(2-methylpropyl)phenyl] phosphate 
Molecular Weight: 494.602021 g/mol
Molecular Formula: C30H39O4P
Density: 1.083 g/cm3
Boiling Point: 534.5 °C at 760 mmHg
Flash Point: 290 °C  
Molar Volume: 456.4 cm3
Polarizability: 57.08*10-24 cm3
Surface Tension: 39 dyne/cm
Enthalpy of Vaporization: 78.03 kJ/mol 
Vapour Pressure: 5.8E-11 mmHg at 25 °C
XLogP3: 8.8
H-Bond Acceptor: 4
Rotatable Bond Count: 12
Exact Mass: 494.258596
MonoIsotopic Mass: 494.258596
Topological Polar Surface Area: 44.8
Heavy Atom Count: 35
Complexity: 539
Canonical SMILES: CC(C)CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)CC(C)C)OC3=CC=C(C=C3)CC(C)C
InChI: InChI=1S/C30H39O4P/c1-22(2)19-25-7-13-28(14-8-25)32-35(31,33-29-15-9-26(10-16-29)20-23(3)4)34-30-17-11-27(12-18-30)21-24(5)6/h7-18,22-24H,19-21H2,1-6H3
InChIKey: LWYPBQJBRGDLOI-UHFFFAOYSA-N
EINECS: 273-065-8

Toxicity Data With Reference

1.    

skn-rbt 500 mg MLD

     NTIS**    National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) OTS0533595 .
2.    

orl-rat LD50:>5 g/kg

     NTIS**    National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) OTS0535091 .
3.    

orl-ckn LD :>2 g/kg

     NTIS**    National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) OTS0533595 .

Safety Profile

Moderately toxic by skin contact. A skin irritant. When heated to decomposition it emits toxic vapors of POx.
RIDADR: 3082
HazardClass: 9
PackingGroup: III

Specification

 Isobutylenated phenol phosphate (3:1) (CAS NO.68937-40-6) is also called Phenol, isobutylenated, phosphate (3:1) ; Durad220B ; Duradmp280B; Tris(isobutylphenyl)phosphate ; Tris[4-(2-methylpropyl)phenyl] phosphate .