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CAS No.: | 78-42-2 |
---|---|
Name: | Tris(2-ethylhexyl) phosphate |
Article Data: | 12 |
Molecular Structure: | |
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 |
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 |
2-Ethylhexyl alcohol
A
Bis(2-ethylhexyl)phosphoric acid
B
tris(2-ethylhexyl) phosphate
Conditions | Yield |
---|---|
With pyridine; trichlorophosphate In neat (no solvent) at 88℃; for 0.0208333h; Microwave irradiation; | A n/a B 75% |
2-Ethylhexyl alcohol
A
Bis(2-ethylhexyl)phosphoric acid
B
tris(2-ethylhexyl) phosphate
C
2-ethylhexylphosphoric acid
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% |
Conditions | Yield |
---|---|
With oxygen Irradiation; |
tris(2-ethylhexyl) phosphate
Conditions | Yield |
---|---|
at 120℃; for 12h; Inert atmosphere; | 90.7% |
tris(2-ethylhexyl) phosphate
phosphoric acid
Conditions | 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% |
tris(2-ethylhexyl) phosphate
A
Bis(2-ethylhexyl)phosphoric acid
B
2-ethylhexylphosphoric acid
Conditions | Yield |
---|---|
With sodium hydroxide In methanol; water at 100℃; for 2h; Title compound not separated from byproducts.; |
tris(2-ethylhexyl) phosphate
Conditions | Yield |
---|---|
In ethanol; toluene Schlenk technique; Inert atmosphere; Reflux; |
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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.
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) | Effect | 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. |