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CAS No.: | 1070-03-7 |
---|---|
Name: | (2-ETHYLHEXYL) PHOSPHATE |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C8H19O4P |
Molecular Weight: | 210.21 |
Synonyms: | 1-Hexanol,2-ethyl-, dihydrogen phosphate (7CI);1-Hexanol, 2-ethyl-, phosphate (6CI);2-Ethylhexyl dihydrogen phosphate;Mono(2-ethylhexyl)phosphate;Monooctylphosphate;Orthophosphoric acid 2-ethylhexyl alcoholmonoester; |
EINECS: | 213-967-0 |
Density: | 1.127 g/cm3 |
Boiling Point: | 321.8 °C at 760 mmHg |
Flash Point: | 148.4 °C |
Hazard Symbols: | C |
Risk Codes: | 21-34 |
Safety: | 26-36/37/39-45 |
PSA: | 76.57000 |
LogP: | 2.31210 |
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% |
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.; |
2-ethylhexylphosphoric acid
Conditions | Yield |
---|---|
With sodium hydroxide In water; acetone addn. of NaOH to org. acid (complete neutralization of org. acid), addn.of soln. of La(NO3)3 in acetone, stirring )1 h), addn. of H2O; pptn. (after 24 h), washing (acetone, H2O), drying (in desiccator with H2SO4, 48 h); elem. anal.; |
2-ethylhexylphosphoric acid
Conditions | Yield |
---|---|
With sodium hydroxide In water; acetone mixing of org. acid with 0.5 mol/l NaOH (org. acid : Na =1 : 1), stirring, addn. of soln. of La(NO3)3 in acetone, stirring )1 h), addn. of H2O; pptn. (after 24 h), washing (acetone, H2O), drying (in desiccator with H2SO4, 48 h); elem. anal.; |
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The Phosphoric acid,mono(2-ethylhexyl) ester, with the CAS registry number 1070-03-7, is also known as 2-Ethylhexyl acid phosphate. Its EINECS number is 213-967-0. This chemical's molecular formula is C8H19O4P and molecular weight is 210.21. What's more, its systematic name is 2-Ethylhexyl dihydrogen phosphate. Its classification codes are: Skin/Eye Irritant.
Physical properties of Phosphoric acid,mono(2-ethylhexyl) ester are: (1)ACD/LogP: 1.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.33; (4)ACD/LogD (pH 7.4): -2.28; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 54.57 Å2; (13)Index of Refraction: 1.456; (14)Molar Refractivity: 50.75 cm3; (15)Molar Volume: 186.4 cm3; (16)Polarizability: 20.12×10-24 cm3; (17)Surface Tension: 41.4 dyne/cm; (18)Density: 1.127 g/cm3; (19)Flash Point: 148.4 °C; (20)Enthalpy of Vaporization: 61.96 kJ/mol; (21)Boiling Point: 321.8 °C at 760 mmHg; (22)Vapour Pressure: 6.01E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCC(CC)COP(=O)(O)O
(2)InChI: InChI=1S/C8H19O4P/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11)
(3)InChIKey: LJKDOMVGKKPJBH-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rabbit | LDLo | skin | 2gm/kg (2000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: FOOD INTAKE (ANIMAL) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | National Technical Information Service. Vol. OTS0545780, |
rat | LD50 | oral | 3450mg/kg (3450mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: FOOD INTAKE (ANIMAL) LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA | National Technical Information Service. Vol. OTS0545780, |