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123-79-5

Basic Information
CAS No.: 123-79-5
Name: Hexanedioic acid,1,6-dioctyl ester
Molecular Structure:
Molecular Structure of 123-79-5 (Hexanedioic acid,1,6-dioctyl ester)
Formula: C22H42O4
Molecular Weight: 370.57
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
Solubility: 溶于氯仿、汽油、醋酸乙酯、甲醉、甲苯、矿物油、植物油等。微溶于乙二醇类,不溶于水。
Appearance: colorless oily liquid
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 52.60000
LogP: 6.35420
Synthetic route
124-04-9

Adipic acid

111-87-5

octanol

123-79-5

dioctyl adipate

Conditions
ConditionsYield
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;
2499-59-4

octyl acrylate

123-79-5

dioctyl adipate

Conditions
ConditionsYield
With samarium diiodide; water In tetrahydrofuran at -78℃; for 24h;93%
111-87-5

octanol

201230-82-2

carbon monoxide

106-99-0

buta-1,3-diene

123-79-5

dioctyl adipate

Conditions
ConditionsYield
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
ConditionsYield
With samarium diiodide; water In tetrahydrofuran at -78℃; for 18h; Inert atmosphere;A 60%
B 31%
124-04-9

Adipic acid

N-dimethylamine

N-dimethylamine

111-83-1

1-bromo-octane

123-79-5

dioctyl adipate

Conditions
ConditionsYield
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
ConditionsYield
titanium
124-04-9

Adipic acid

104-76-7

2-Ethylhexyl alcohol

123-79-5

dioctyl adipate

Conditions
ConditionsYield
With CF3SO2-polystyrene sulfonic acid resin at 150℃; for 3h; Reagent/catalyst;
111-87-5

octanol

627-93-0

hexanedioic acid dimethyl ester

A

123-79-5

dioctyl adipate

B

octyl methyl adipate

Conditions
ConditionsYield
With Candida antarctica lipase B immobilised on acrylic carriers In neat (no solvent) at 25℃; Enzymatic reaction;
111-87-5

octanol

4074-90-2

divinyl adipate

A

123-79-5

dioctyl adipate

B

97499-79-1

octyl vinyl adipate

Conditions
ConditionsYield
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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    Product name: Dioctyl Adipate CAS No.: 123-79-5 Molecule Formula:C22H42O4 Molecule Weight:370.57 Purity: 99.0% Package: 200kg/drum Description:Colorless transparent liquid Manufacture Standards:Enterprise Standard TESTING ITEMS

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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%.

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