CAS No.78-42-2,Tris(2-ethylhexyl) phosphate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	78-42-2
Name:	Tris(2-ethylhexyl) phosphate
Article Data:	12

Formula:	C₂₄H₅₁O₄P
Molecular Weight:	434.64
Synonyms:	DisflamollTOF;Durad TOP;Flexol TOF;NSC 407921;Reomol TOF;TEHP;TOF;2-ethylhexanol phosphate triester Trioctyl phosphate;
EINECS:	201-116-6
Density:	0.92 g/cm³
Melting Point:	-70 °C
Boiling Point:	405.5 °C at 760 mmHg
Flash Point:	206.6 °C
Solubility:	Insoluble in water
Appearance:	clear colorless to pale yellow liquid with a slight sharp odor
Hazard Symbols:	Xi
Risk Codes:	38
Safety:	23-43
PSA:	54.57000
LogP:	8.79350

Synthetic route

: 104-76-7
2-Ethylhexyl alcohol

: 78-42-2
tris(2-ethylhexyl) phosphate

Conditions

Conditions	Yield
With magnesium chloride; trichlorophosphate at 20 - 63℃; under 0 - 16 Torr; for 4.25h; Pressure; Temperature; Sonication; Inert atmosphere;	97.8%
With 2-ethyl-hexan-1-ol; sodium salt; trichlorophosphate
With pyridine; trichlorophosphate at 5 - 10℃;
Multi-step reaction with 2 steps 2: O2 / Irradiation View Scheme

: 104-76-7
2-Ethylhexyl alcohol

A: 298-07-7
Bis(2-ethylhexyl)phosphoric acid

B: 78-42-2
tris(2-ethylhexyl) phosphate

Conditions

Conditions	Yield
With pyridine; trichlorophosphate In neat (no solvent) at 88℃; for 0.0208333h; Microwave irradiation;	A n/a B 75%

: 104-76-7
2-Ethylhexyl alcohol

A: 298-07-7
Bis(2-ethylhexyl)phosphoric acid

B: 78-42-2
tris(2-ethylhexyl) phosphate

C: 1070-03-7
2-ethylhexylphosphoric acid

Conditions

Conditions	Yield
With phosphorus pentoxide at 21℃; for 0.616667h; Product distribution; Mechanism; var.temps. and time;	A 21.9% B 25% C 15.6%

...Expand

: 301-13-3
tris(2-ethylhexyl) phosphite

: 78-42-2
tris(2-ethylhexyl) phosphate

Conditions

Conditions	Yield
With oxygen Irradiation;

: 78-42-2
tris(2-ethylhexyl) phosphate

: neodymium(III) trifluoromethanesufonate

: Nd(CF3SO3)3*3(tris(2-ethylhexyl)phosphate)

Conditions

Conditions	Yield
at 120℃; for 12h; Inert atmosphere;	90.7%

: cerium(III) chloride heptahydrate

: lanthanum(III) chloride heptahydrate

: terbium(III) chloride hexahydrate

: 78-42-2
tris(2-ethylhexyl) phosphate

: 86119-84-8, 7664-38-2
phosphoric acid

: La0.40Ce0.45Tb0.15(3+)*PO4(3-) = La0.40Ce0.45Tb0.15PO4

Conditions

Conditions	Yield
In methanol; water byproducts: phosphoric acid ester; LaCl37H2O, CeCl37H2O, and TbCl3*6H2O in methanol added to tris(ethylhexyl)phosphate; water/methanol distilled off (30-40°C, vac.); soln. of H3PO4/trioctylamine/tris(ethylhexyl)phosphate added; soln. repeatedly evacuated and purged with N2; heated at 200°C; heating stopped when the temp. dropped to 170-175°C (about 30 to 40 h); cooled to room temp.; fourfold excess of methanol added; centrifugation; washed with methanol; dried; TEM; XRD;	89%

Yield

In methanol; water byproducts: phosphoric acid ester; LaCl3*7H2O, CeCl3*7H2O, and TbCl3*6H2O in methanol added to tris(ethylhexyl)phosphate; water/methanol distilled off (30-40°C, vac.); soln. of H3PO4/trioctylamine/tris(ethylhexyl)phosphate added; soln. repeatedly evacuated and purged with N2; heated at 200°C; heating stopped when the temp. dropped to 170-175°C (about 30 to 40 h); cooled to room temp.; fourfold excess of methanol added; centrifugation; washed with methanol; dried; TEM; XRD;

89%

...Expand

: 78-42-2
tris(2-ethylhexyl) phosphate

A: 298-07-7
Bis(2-ethylhexyl)phosphoric acid

B: 1070-03-7
2-ethylhexylphosphoric acid

Conditions

Conditions	Yield
With sodium hydroxide In methanol; water at 100℃; for 2h; Title compound not separated from byproducts.;

: 78-42-2
tris(2-ethylhexyl) phosphate

: neodymium(III) chloride hexahydrate

: NdCl3(tris(2-ethylhexyl) phosphate)3

Conditions

Conditions	Yield
In ethanol; toluene Schlenk technique; Inert atmosphere; Reflux;

Raw Materials

104-76-7

301-13-3

Downstream Products

1070-03-7

298-07-7

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Consensus Reports

NTP Carcinogenesis Studies (gavage); Some Evidence: mouse NTPTR* National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No. NTP-TR-274 ,1984. ; Equivocal Evidence: rat NTPTR* National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No. NTP-TR-274 ,1984. . Reported in EPA TSCA Inventory.

Specification

The Tris(2-ethylhexyl)phosphate, with the CAS registry number 78-42-2, is also known as . It belongs to the product categories of Organics; Functional Materials; Phosphates (Plasticizer); Plasticizer. Its EINECS registry number is 201-116-6. This chemical's molecular formula is C₂₄H₅₁O₄P and molecular weight is 434.63. Its IUPAC name is called tris(2-ethylhexyl) phosphate. What's more, this chemical is clear colorless to pale yellow liquid with a slight sharp odor. The product should be sealed and stored in cool, dry and well-ventilated place.

Physical properties of Tris(2-ethylhexyl)phosphate: (1)ACD/LogP: 10.09; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.09; (4)ACD/LogD (pH 7.4): 10.09; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 7336582; (8)ACD/KOC (pH 7.4): 7336582; (9)#H bond acceptors: 4; (10)#Freely Rotating Bonds: 21; (11)Index of Refraction: 1.446; (12)Molar Refractivity: 125.22 cm³; (13)Molar Volume: 469 cm³; (14)Surface Tension: 31.3 dyne/cm; (15)Density: 0.926 g/cm³; (16)Flash Point: 206.6 °C; (17)Enthalpy of Vaporization: 63.16 kJ/mol; (18)Boiling Point: 405.5 °C at 760 mmHg; (19)Vapour Pressure: 2.04E-06 mmHg at 25°C.

Preparation of Tris(2-ethylhexyl)phosphate: this chemical can be prepared by 2-ethyl alcohol and phosphorus oxychloride. This reaction will need reagent 10% Na₂CO₃ and H₂O.

Tris(2-ethylhexyl)phosphate can be prepared by 2-ethyl alcohol and phosphorus oxychloride

Uses of Tris(2-ethylhexyl)phosphate: this product can be used as flame retardants, plasticizer and extraction solvent. This product is one of special plasticizer with both flame retardancy and cold resistance. In addition, it is mainly used for military PVC products, adhesive and coatings, synthetic rubber and fiber. Meanwhile, it can also be used for hydrogen peroxide (H₂O₂) work solvent, lubricant additives, precious metals extraction solvent, etc.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to skin. You should not breathe its gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
(2)InChI: InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3
(3)InChIKey: GTVWRXDRKAHEAD-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
guinea pig	LC50	inhalation	450mg/m³/30M (450mg/m³)	"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1133, 1986.
mammal (species unspecified)	LD50	oral	7600mg/kg (7600mg/kg)	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 39(4), Pg. 86, 1974.
mouse	LD50	intraperitoneal	3200mg/kg (3200mg/kg)	National Technical Information Service. Vol. OTS0528341,
mouse	LD50	oral	12800mg/kg (12800mg/kg)	National Technical Information Service. Vol. OTS0528341,
rabbit	LD50	oral	46gm/kg (46000mg/kg)	"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1133, 1986.
rabbit	LD50	skin	20gm/kg (20000mg/kg)	"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1133, 1986.
rat	LD50	intraperitoneal	30gm/kg (30000mg/kg)	National Technical Information Service. Vol. OTS0528341,
rat	LD50	oral	37gm/kg (37000mg/kg)	Journal of Industrial Hygiene and Toxicology. Vol. 30, Pg. 63, 1948.
rat	LD50	unreported	40gm/kg (40000mg/kg)	"Practical Toxicology of Plastics," Lefaux, R., Cleveland, OH, Chemical Rubber Co., 1968Vol. -, Pg. 337, 1968.