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CAS No.: | 298-07-7 |
---|---|
Name: | Bis(2-ethylhexyl) phosphate |
Article Data: | 18 |
Molecular Structure: | |
Formula: | C16H35O4P |
Molecular Weight: | 322.425 |
Synonyms: | 1-Hexanol,2-ethyl-, hydrogen phosphate (7CI);2-Ethyl-1-hexanol hydrogen phosphate;A208;A 208 (phosphate);Bis(2-ethylhexyl) hydrogen phosphate;Bis(2-ethylhexyl)orthophosphate;D 2EHPA;Dehpa extractant;DP 8;DP 8R;Di(2-ethylhexyl) phosphate;Di(2-ethylhexyl)phosphoric acid;O,O-Di(2-ethylhexyl)phosphoric acid;Phosphoric acid di(2-ethylhexyl) ester;Di-(2-ethylhexyl) phosphoric acid; |
EINECS: | 206-056-4 |
Density: | 0.983 g/cm3 |
Melting Point: | -60 °C(lit.) |
Boiling Point: | 393.4 °C at 760 mmHg |
Flash Point: | 191.7 °C |
Solubility: | slightly soluble in water |
Appearance: | clear colorless to light yellow liquid |
Hazard Symbols: | C |
Risk Codes: | 21-34 |
Safety: | 26-36/37/39-45-25 |
Transport Information: | UN 1902 8/PG 3 |
PSA: | 65.57000 |
LogP: | 5.55280 |
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 Nitrogen dioxide | |
Multi-step reaction with 2 steps 1: sulfuryl chloride 2: aqueous NaOH-solution View Scheme | |
Multi-step reaction with 2 steps 1: chlorine 2: aqueous NaOH-solution View Scheme | |
With Nitrogen dioxide at 35℃; Cooling; |
bis(2-ethylhexyl) phosphorochloridate
Bis(2-ethylhexyl)phosphoric acid
Conditions | Yield |
---|---|
With sodium hydroxide | |
With sodium hydroxide | |
With water In toluene for 1h; Reflux; | 49.3 g |
2-Ethylhexyl alcohol
A
Bis(2-ethylhexyl)phosphoric acid
B
2-ethylhexylphosphoric acid
Conditions | Yield |
---|---|
With phosphorus pentaoxide microwave irradiation; |
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.; |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: sodium / 160 °C 2: nitrogen dioxide View Scheme | |
Multi-step reaction with 3 steps 1: sodium / 160 °C 2: sulfuryl chloride 3: aqueous NaOH-solution View Scheme | |
Multi-step reaction with 2 steps 1: sodium / 160 °C 2: nitrogen dioxide View Scheme |
di-2-ethylhexyl phosphite
Bis(2-ethylhexyl)phosphoric acid
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: (chlorination) 2: aq. NaOH View Scheme |
Conditions | Yield |
---|---|
In tetrachloromethane; water at 29.2℃; for 0.388889h; Kinetics; Further Variations:; reaction times, electrostatic field effects; |
(1,1-dioxido-4-oxo-3-phenyl-4H-thiochromen-2-yl)methyl bis(2-ethylhexyl) phosphate
Bis(2-ethylhexyl)phosphoric acid
Conditions | Yield |
---|---|
In chloroform-d1 for 0.216667h; Irradiation; | > 99 %Spectr. |
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The Bis(2-ethylhexyl) phosphate, with the CAS registry number 298-07-7 and EINECS registry number 206-056-4, has the systematic name and IUPAC name of bis(2-ethylhexyl) hydrogen phosphate. It is a kind of clear colorless to light yellow liquid, and belongs to the following product categories of Industrial/Fine Chemicals and Organics. And the molecular formula of this chemical is C16H35O4P. What's more, it is usually used as plasticizer and solvent in the synthesis of plastic.
The physical properties of Bis(2-ethylhexyl) phosphate are as followings: (1)ACD/LogP: 6.09; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.7; (4)ACD/LogD (pH 7.4): 2.59; (5)ACD/BCF (pH 5.5): 10.17; (6)ACD/BCF (pH 7.4): 7.87; (7)ACD/KOC (pH 5.5): 19.95; (8)ACD/KOC (pH 7.4): 15.44; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 54.57 Å2; (13)Index of Refraction: 1.449; (14)Molar Refractivity: 87.99 cm3; (15)Molar Volume: 327.7 cm3; (16)Polarizability: 34.88×10-24cm3; (17)Surface Tension: 34 dyne/cm; (18)Density: 0.983 g/cm3; (19)Flash Point: 191.7 °C; (20)Enthalpy of Vaporization: 70.61 kJ/mol; (21)Boiling Point: 393.4 °C at 760 mmHg; (22)Vapour Pressure: 2.75E-07 mmHg at 25°C.
Preparation: First, 2-Ethylhexyl alcohol react with phosphorus to produce iso-octyl phosphate chloride, and it is a esterification reaction. Second, dissove the iso-octyl phosphate chloride with lye. Third, acidified it with sulfuric acid.
2C8H17OH+POCl3→(C8H17)2POCl+2HCl
C8H17)2POCl+NaOH→(C8H17)2POONa+HCl
(C8H17)2POONa+H2SO4→(C8H17)2POOH+Na2SO4
You should be cautious while dealing with this chemical. It is harmful in contact with skin, and may cause burns. Therefore, you had better take the following instructions: Avoid contact with eyes; Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: O=P(OCC(CC)CCCC)(OCC(CCCC)CC)O
(2)InChI: InChI=1/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)
(3)InChIKey: SEGLCEQVOFDUPX-UHFFFAOYAP
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LDLo | intraperitoneal | 62500ug/kg (62.5mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 9, Pg. 132, 1957. | |
rabbit | LD50 | skin | 1250uL/kg (1.25mL/kg) | Union Carbide Data Sheet. Vol. 5/18/1972, | |
rat | LD50 | intraperitoneal | 50mg/kg (50mg/kg) | LIVER: OTHER CHANGES | Hydrometallurgy. Vol. 3, Pg. 201, 1978. |
rat | LD50 | oral | 4940uL/kg (4.94mL/kg) | Union Carbide Data Sheet. Vol. 5/18/1972, |