Dioctyl adipate supplier | CasNO.123-79-5

Name
Dioctyl adipate
EINECS 204-652-9
CAS No. 123-79-5
Article Data22
CAS DataBase
Density 0.929 g/cm³
Solubility
Melting Point -60 °C
Formula C₂₂H₄₂O₄
Boiling Point 398.2 °C at 760 mmHg
Molecular Weight 370.573
Flash Point 178.6 °C
Transport Information
Appearance colorless oily liquid
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Adipicacid, dioctyl ester (6CI,7CI,8CI);Hexanedioic acid, dioctyl ester (9CI);Di-n-octyl adipate;NSC 16201;Octyl adipate;
PSA 52.60000
LogP 6.35420

Synthetic route

: 124-04-9
Adipic acid

: 111-87-5
octanol

: 123-79-5
dioctyl adipate

Conditions

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;

: 2499-59-4
octyl acrylate

: 123-79-5
dioctyl adipate

Conditions

Conditions	Yield
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

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.

...Expand

: 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

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

...Expand

: 124-04-9
Adipic acid

N-dimethylamine: N-dimethylamine

: 111-83-1
1-bromo-octane

: 123-79-5
dioctyl adipate

Conditions

Conditions	Yield
With sodium hydroxide

...Expand

: 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

Conditions	Yield
titanium

...Expand

: 124-04-9
Adipic acid

: 104-76-7
2-Ethylhexyl alcohol

: 123-79-5
dioctyl adipate

Conditions

Conditions	Yield
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

Conditions	Yield
With Candida antarctica lipase B immobilised on acrylic carriers In neat (no solvent) at 25℃; Enzymatic reaction;

...Expand

: 111-87-5
octanol

: 4074-90-2
divinyl adipate

A: 123-79-5
dioctyl adipate

B: 97499-79-1
octyl vinyl adipate

Conditions

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;

...Expand

Dioctyl adipate 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

Product Name

Dioctyl adipate

Synthetic route

Dioctyl adipate Specification

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