Product Name

  • Name

    Diisobutyl adipate

  • EINECS 205-450-3
  • CAS No. 141-04-8
  • Article Data5
  • CAS DataBase
  • Density 0.966 g/cm3
  • Solubility 42.7mg/L at 25℃
  • Melting Point -17 °C
  • Formula C14H26O4
  • Boiling Point 281.089 °C at 760 mmHg
  • Molecular Weight 258.358
  • Flash Point 122.617 °C
  • Transport Information
  • Appearance White crystal
  • Safety 26-36/37/39
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 141-04-8 (Diisobutyl adipate)
  • Hazard Symbols
  • 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);
  • PSA 52.60000
  • LogP 2.94520

Synthetic route

C14H24O4

C14H24O4

Diisobutyl adipate
141-04-8

Diisobutyl adipate

Conditions
ConditionsYield
With C34H32N2Ru; hydrogen In toluene at 60℃; under 7500.75 Torr; for 18h; Autoclave;98%
2-methyl-propan-1-ol
78-83-1

2-methyl-propan-1-ol

Adipic acid dichloride
111-50-2

Adipic acid dichloride

Diisobutyl adipate
141-04-8

Diisobutyl adipate

Adipic acid
124-04-9

Adipic acid

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

2-methyl-propan-1-ol

A

hexanedioic acid monoisobutyl ester

hexanedioic acid monoisobutyl ester

B

Diisobutyl adipate
141-04-8

Diisobutyl adipate

Conditions
ConditionsYield
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
isobutyl acrylate
106-63-8

isobutyl acrylate

Diisobutyl adipate
141-04-8

Diisobutyl adipate

Conditions
ConditionsYield
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
Diisobutyl adipate
141-04-8

Diisobutyl adipate

isobutyl 2-oxocyclopentanecarboxylate
162614-04-2

isobutyl 2-oxocyclopentanecarboxylate

Conditions
ConditionsYield
With sodium
Diisobutyl adipate
141-04-8

Diisobutyl adipate

isobutene
115-11-7

isobutene

Conditions
ConditionsYield
In various solvent(s) at 270℃; Rate constant; olefine elimination;
Diisobutyl adipate
141-04-8

Diisobutyl adipate

A

Isobutane
75-28-5

Isobutane

B

isobutene
115-11-7

isobutene

C

pentene(s)

pentene(s)

Conditions
ConditionsYield
With quinoline at 270℃; Rate constant;
...Expand
Diisobutyl adipate
141-04-8

Diisobutyl adipate

aniline
62-53-3

aniline

N-phenylazepane
40832-99-3

N-phenylazepane

Conditions
ConditionsYield
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.

Diisobutyl adipate Consensus Reports

Reported in EPA TSCA Inventory.

Diisobutyl adipate 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.

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