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| CAS No.: | 6422-86-2 |
|---|---|
| Name: | Dioctyl terephthalate |
| Article Data: | 30 |
| Molecular Structure: | |
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| Formula: | C24H38O4 |
| Molecular Weight: | 390.563 |
| Synonyms: | 1,4-Benzenedicarboxylicacid, bis(2-ethylhexyl) ester (9CI);Terephthalic acid, bis(2-ethylhexyl) ester(6CI,7CI,8CI);Bis(2-ethylhexyl) terephthalate;Di-(2-ethylhexyl)terephthalate;Eastman 168;JP 110;Kodaflex DOTP; |
| EINECS: | 229-176-9 |
| Density: | 0.983 g/cm3 |
| Melting Point: | 30-34 °C(lit.) |
| Boiling Point: | 400 °C at 760 mmHg |
| Flash Point: | 208.4 °C |
| Solubility: | insoluble in water |
| Appearance: | clear colorless liquid |
| Safety: | 24/25 |
| PSA: | 52.60000 |
| LogP: | 6.43300 |
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| Conditions | Yield |
|---|---|
| With phenol and titanium tetraisopropoxide resin at 200℃; for 4h; Reagent/catalyst; Dean-Stark; Inert atmosphere; | 99.5% |
| With titanium(IV) isopropylate at 170 - 200℃; Inert atmosphere; Large scale; | 99% |
| With titanium(IV) isopropylate at 170 - 220℃; under 760.051 Torr; for 4.5h; Inert atmosphere; Large scale; | 99% |
| Conditions | Yield |
|---|---|
| With choline chloride; zinc diacetate at 185℃; for 1h; Kinetics; Reagent/catalyst; Temperature; Time; Green chemistry; | 84.2% |
| With titanium(IV) isopropylate at 180 - 225℃; for 5h; Inert atmosphere; |
- 104-76-7
2-Ethylhexyl alcohol
- 100-21-0
terephthalic acid
- 71-36-3
butan-1-ol
A
- 1962-75-0
di-n-butyl terephthalate
B
- 6422-86-2
di(2-ethylhexyl)terephthalate
| Conditions | Yield |
|---|---|
| With methanesulfonic acid at 210℃; under 760.051 Torr; for 4h; Inert atmosphere; |
- 104-76-7
2-Ethylhexyl alcohol
- 1962-75-0
di-n-butyl terephthalate
A
- 6422-86-2
di(2-ethylhexyl)terephthalate
| Conditions | Yield |
|---|---|
| at 140℃; for 5h; Inert atmosphere; |
- 6422-86-2
di(2-ethylhexyl)terephthalate
- 84731-70-4
bis(2-ethylhexyl)cyclohexane-1,4-dicarboxylate
| Conditions | Yield |
|---|---|
| With hydrogen at 150℃; under 60006 Torr; for 3h; | 99% |
| With hydrogen; alumina substrate/0.05 wtpercent Ru at 140℃; under 150015 Torr; for 3.5h; | 97% |
| Conditions | Yield |
|---|---|
| With titanium tetraisopropoxide at 160℃; for 4h; Reagent/catalyst; Temperature; Concentration; Inert atmosphere; Large scale; | |
| at 160℃; for 2h; Inert atmosphere; | |
| at 160℃; for 2h; Inert atmosphere; |
| Conditions | Yield |
|---|---|
| With phenol and titanium tetraisopropoxide resin at 200℃; for 4h; Reagent/catalyst; Dean-Stark; Inert atmosphere; | 99.5% |
| With titanium(IV) isopropylate at 170 - 200℃; Inert atmosphere; Large scale; | 99% |
| With titanium(IV) isopropylate at 170 - 220℃; under 760.051 Torr; for 4.5h; Inert atmosphere; Large scale; | 99% |
| Conditions | Yield |
|---|---|
| With choline chloride; zinc diacetate at 185℃; for 1h; Kinetics; Reagent/catalyst; Temperature; Time; Green chemistry; | 84.2% |
| With titanium(IV) isopropylate at 180 - 225℃; for 5h; Inert atmosphere; |
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Specification
The IUPAC name of Bis(2-ethylhexyl) terephthalate is bis(2-ethylhexyl) benzene-1,4-dicarboxylate. With the CAS registry number 6422-86-2, it is also named as Terephthalic acid, bis(2-ethylhexyl) ester. The other registry number is 144981-82-8. It is clear colorless liquid which is insoluble in water. It is low toxic and flammable. So the storage environment should be ventilate, low-temperature and dry.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 9.55; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.54; (4)ACD/LogD (pH 7.4): 9.54; (5)#H bond acceptors: 4; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 16; (8)Index of Refraction: 1.488; (9)Molar Refractivity: 114.57 cm3; (10)Molar Volume: 397 cm3; (11)Polarizability: 45.42×10-24 cm3; (12)Surface Tension: 35.4 dyne/cm; (13)Enthalpy of Vaporization: 65.08 kJ/mol; (14)Vapour Pressure: 1.31E-06 mmHg at 25°C; (15)Rotatable Bond Count: 16; (16)Exact Mass: 390.27701; (17)MonoIsotopic Mass: 390.27701; (18)Topological Polar Surface Area: 52.6; (19)Heavy Atom Count: 28; (20)Complexity: 386.
Uses of Bis(2-ethylhexyl) terephthalate: It has low volatility and good low-temperature flexibility. Water-tolerant, oil-tolerant and electrooxidation performance are particularly prominent. So it is used as plasticizer in soft PVC and cable.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OCC(CC)CCCC)c1ccc(C(=O)OCC(CC)CCCC)cc1
2. InChI:InChI=1/C24H38O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | oral | 20gm/kg (20000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 47(8), Pg. 91, 1982. |