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| CAS No.: | 123-79-5 |
|---|---|
| Name: | Dioctyl adipate |
| Molecular Structure: | |
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| Formula: | C22H42O4 |
| Molecular Weight: | 370.573 |
| Synonyms: | Adipicacid, dioctyl ester (6CI,7CI,8CI);Hexanedioic acid, dioctyl ester (9CI);Di-n-octyl adipate;NSC 16201;Octyl adipate; |
| EINECS: | 204-652-9 |
| Density: | 0.929 g/cm3 |
| Melting Point: | -60 °C |
| Boiling Point: | 398.2 °C at 760 mmHg |
| Flash Point: | 178.6 °C |
| Appearance: | colorless oily liquid |
| PSA: | 52.60000 |
| LogP: | 6.35420 |
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| Conditions | Yield |
|---|---|
| With trifluorormethanesulfonic acid at 80℃; for 18h; Sealed tube; | 93% |
| With pyrographite; toluene-4-sulfonic acid for 0.0111111h; Esterification; Ring cleavage; Microwave irradiation (600 W); | 90% |
| With [AlMo6]Anderson-type heteropolyacid at 100℃; for 8h; |
| Conditions | Yield |
|---|---|
| With samarium diiodide; water In tetrahydrofuran at -78℃; for 24h; | 93% |
| Conditions | Yield |
|---|---|
| With palladium(II) trifluoroacetate; toluene-4-sulfonic acid; 1,2-bis[di(t-butyl)phosphinomethyl]benzene In toluene at 120℃; under 30003 Torr; for 24h; Autoclave; Green chemistry; regioselective reaction; | 77% |
| With palladium(II) trifluoroacetate; HeMaRaphos; toluene-4-sulfonic acid In toluene at 120℃; under 30003 Torr; for 24h; regioselective reaction; | 87 %Chromat. |
- 107-58-4
N-tert-Butylacrylamide
- 2499-59-4
octyl acrylate
A
- 123-79-5
dioctyl adipate
B
- 1206519-59-6
n-octyl 6-(tert-butylamino)-6-oxohexanoate
| Conditions | Yield |
|---|---|
| With samarium diiodide; water In tetrahydrofuran at -78℃; for 18h; Inert atmosphere; | A 60% B 31% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide |
- 85-44-9
phthalic anhydride
- 124-04-9
Adipic acid
- 111-87-5
octanol
- 106-62-7
Dipropylene glycol
- 123-79-5
dioctyl adipate
| Conditions | Yield |
|---|---|
| titanium |
| Conditions | Yield |
|---|---|
| With CF3SO2-polystyrene sulfonic acid resin at 150℃; for 3h; Reagent/catalyst; |
| Conditions | Yield |
|---|---|
| With Candida antarctica lipase B immobilised on acrylic carriers In neat (no solvent) at 25℃; Enzymatic reaction; |
| Conditions | Yield |
|---|---|
| With recombinant Mycobacterium smegmatis esterase/acyltransferase wild type immobilized on EziG3 (EnginZyme) carrier In neat (no solvent) at 25℃; Catalytic behavior; Reagent/catalyst; Enzymatic reaction; |
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Specification
The Dioctyl adipate, with CAS registry number 123-79-5, has the systematic name of dioctyl hexanedioate. And its IUPAC name is the same one. And the chemical formula of this chemical is C22H42O4. What's more, its EINECS is 204-652-9.
Physical properties of Dioctyl adipate: (1)ACD/LogP: 8.47; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.47; (4)ACD/LogD (pH 7.4): 8.47; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 964268.75; (8)ACD/KOC (pH 7.4): 964268.75; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.451; (14)Molar Refractivity: 107.52 cm3; (15)Molar Volume: 398.6 cm3; (16)Polarizability: 42.62×10-24cm3; (17)Surface Tension: 33.1 dyne/cm; (18)Enthalpy of Vaporization: 64.87 kJ/mol; (19)Vapour Pressure: 1.5E-06 mmHg at 25°C.
Preparation: this chemical can be prepared by hexanedioic acid and octan-1-ol. This reaction will need reagent PTSA/activated carbon. The reaction time is 60s. The yield is about 90%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCCCC)CCCCC(=O)OCCCCCCCC
(2)InChI: InChI=1/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3
(3)InChIKey: NEHDRDVHPTWWFG-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3
(5)Std. InChIKey: NEHDRDVHPTWWFG-UHFFFAOYSA-N