CAS No.141-04-8,Diisobutyl adipate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	141-04-8
Name:	Diisobutyl adipate
Article Data:	5

Formula:	C₁₄H₂₆O₄
Molecular Weight:	258.358
Synonyms:	Adipic acid di-iso-butylester;DI 4A;DIBA;Ftaflex DIBA;Isobutyl adipate;KAK-DIBA;NSC 6343;Plasthall DIBA;Vinycizer 40;Adipic acid bis(2-methylpropyl) ester;Hexanedioic acid, bis(2-methylpropyl)ester (9CI);Adipicacid, diisobutyl ester (6CI,7CI,8CI);
EINECS:	205-450-3
Density:	0.966 g/cm³
Melting Point:	-17 °C
Boiling Point:	281.089 °C at 760 mmHg
Flash Point:	122.617 °C
Solubility:	42.7mg/L at 25℃
Appearance:	White crystal
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	52.60000
LogP:	2.94520

Synthetic route

: C14H24O4

: 141-04-8
Diisobutyl adipate

Conditions

Conditions	Yield
With C34H32N2Ru; hydrogen In toluene at 60℃; under 7500.75 Torr; for 18h; Autoclave;	98%

: 78-83-1
2-methyl-propan-1-ol

: 111-50-2
Adipic acid dichloride

: 141-04-8
Diisobutyl adipate

: 124-04-9
Adipic acid

: 78-83-1
2-methyl-propan-1-ol

A: hexanedioic acid monoisobutyl ester

B: 141-04-8
Diisobutyl adipate

Conditions

Conditions	Yield
With Candida antarctica lipase immobilized on polyacrylic resin In 1,4-dioxane for 3h; microwave irradiation; Title compound not separated from byproducts;
With Candida antarctica lipase immobilized on polyacrylic resin In 1,4-dioxane at 60℃; for 3h; Title compound not separated from byproducts;

...Expand

: 106-63-8
isobutyl acrylate

: 141-04-8
Diisobutyl adipate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: C34H32N2Ru / toluene / 14 h / 80 °C / Sealed tube; Inert atmosphere 2: C34H32N2Ru; hydrogen / toluene / 18 h / 60 °C / 7500.75 Torr / Autoclave View Scheme

: 141-04-8
Diisobutyl adipate

: 162614-04-2
isobutyl 2-oxocyclopentanecarboxylate

Conditions

Conditions	Yield
With sodium

: 141-04-8
Diisobutyl adipate

: 115-11-7
isobutene

Conditions

Conditions	Yield
In various solvent(s) at 270℃; Rate constant; olefine elimination;

: 141-04-8
Diisobutyl adipate

A: 75-28-5
Isobutane

B: 115-11-7
isobutene

C pentene(s): pentene(s)

Conditions

Conditions	Yield
With quinoline at 270℃; Rate constant;

...Expand

: 141-04-8
Diisobutyl adipate

: 62-53-3
aniline

: 40832-99-3
N-phenylazepane

Conditions

Conditions	Yield
With methanesulfonic acid; hydrogen; tris(acetylacetonato)ruthenium(III); [2-((diphenylphospino)methyl)-2-methyl-1,3-propanediyl]bis[diphenylphosphine] In 1,4-dioxane at 220℃; under 7500.75 Torr; for 70h;	95 %Chromat.

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Diisobutyl adipate, also known as Adipic acid, diisobutyl ester, is an organic compound with the formula C₁₄H₂₆O₄. It belongs to the product categories of Fatty Acid Esters (Plasticizer); Functional Materials; Plasticizer; Plasticizers; Polymer Additives; Polymer Science. Its EINECS registry number is 205-450-3. With the CAS registry number 141-04-8, its IUPAC name is bis(2-methylpropyl) hexanedioate. It is stable at common pressure and temperature. What's more, it should be protected from strong oxides, strong acid and strong base. It can be used as used as solvent.

Physical properties of Diisobutyl adipate: (1)ACD/LogP: 3.85; (2)ACD/LogD (pH 5.5): 3.85; (3)ACD/LogD (pH 7.4): 3.85; (4)ACD/BCF (pH 5.5): 496.94; (5)ACD/BCF (pH 7.4): 496.94; (6)ACD/KOC (pH 5.5): 2962.22; (7)ACD/KOC (pH 7.4): 2962.22; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 11; (10)Index of Refraction: 1.439; (11)Molar Refractivity: 70.37 cm³; (12)Molar Volume: 267.3 cm³; (13)Surface Tension: 31.5 dyne/cm; (14)Density: 0.966 g/cm³; (15)Flash Point: 122.6 °C; (16)Enthalpy of Vaporization: 51.99 kJ/mol; (17)Boiling Point: 281.1 °C at 760 mmHg; (18)Vapour Pressure: 0.00364 mmHg at 25°C.

Preparation: this chemical can be prepared by adipic acid and isobutanol.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)COC(=O)CCCCC(=O)OCC(C)C
(2)InChI: InChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3
(3)InChIKey: RDOFJDLLWVCMRU-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
guinea pig	LD50	oral	12300uL/kg (12.3mL/kg)		German Offenlegungsschrift Patent Document. Vol. #2703360,
rat	LD50	intraperitoneal	5950uL/kg (5.95mL/kg)		Journal of Pharmaceutical Sciences. Vol. 62, Pg. 1596, 1973.