Dibutyl adipate supplier | CasNO.105-99-7

Name
Hexanedioic acid,1,6-dibutyl ester
EINECS 203-350-4
CAS No. 105-99-7
Article Data40
CAS DataBase
Density 0.969 g/cm³
Solubility 35mg/L at 25℃
Melting Point -32 °C
Formula C₁₄H₂₆O₄
Boiling Point 300.9 °C at 760 mmHg
Molecular Weight 258.358
Flash Point 135 °C
Transport Information
Appearance white crystal powder
Safety 26-36/37/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols
Synonyms Adipicacid, dibutyl ester (6CI,7CI,8CI);Hexanedioic acid, dibutyl ester (9CI);3PS;Adipic acid di-n-butyl ester;Butyl adipate;Cetiol B;Di-n-butyl adipate;Dibutyl hexanedioate;Experimental Tick Repellent 3;Experimental Tick Repellent 3PS;Monocizer W 260;NSC 8086;Polycizer W 260;W260;
PSA 52.60000
LogP 3.23340

Synthetic route

: C14H24O4

: 105-99-7
adipic acid dibutyl ester

Conditions

Conditions	Yield
With C34H32N2Ru; hydrogen In toluene at 60℃; under 7500.75 Torr; for 18h; Autoclave;	97%

: 201230-82-2
carbon monoxide

: 106-99-0
buta-1,3-diene

: 71-36-3
butan-1-ol

: 105-99-7
adipic acid dibutyl ester

Conditions

Conditions	Yield
With palladium(II) acetylacetonate; rhodium(III) acetylacetonate; C32H46N2OP2; toluene-4-sulfonic acid In toluene at 120℃; under 37503.8 Torr; for 40h; Reagent/catalyst; Inert atmosphere;	96.5%
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; Catalytic behavior; Reagent/catalyst; Autoclave; Green chemistry; regioselective reaction;	70%
With palladium(II) trifluoroacetate; HeMaRaphos; toluene-4-sulfonic acid In toluene at 120℃; under 30003 Torr; for 24h; Catalytic behavior; Reagent/catalyst; regioselective reaction;

...Expand

: 124-04-9
Adipic acid

: 592-84-7
n-butyl formate

A: 7529-33-1
Hexanedioic acid monobutyl ester

B: 105-99-7
adipic acid dibutyl ester

Conditions

Conditions	Yield
With Dowex 50Wx2 In toluene at 70℃; for 5.66667h; Esterification;	A 93% B 6%
With Dowex 50W-X2 (50-100 mesh) In octane at 70℃; for 2.66667h; Product distribution; variation of time;	A 91% B 5%
With Dowex 50W-X2 (50-100 mesh) In octane at 70℃; for 2.66667h;	A 91% B 5%
With Dowex 50Wx2 In octane at 70℃; for 180h; Product distribution; Further Variations:; Reaction partners; Reagents; Catalysts; Esterification;

...Expand

: 141-32-2
acrylic acid n-butyl ester

: 105-99-7
adipic acid dibutyl ester

Conditions

Conditions	Yield
With water; triphenylphosphine; zinc; diiodobis(triphenylphosphine)cobalt(II) In acetonitrile at 80℃; for 24h;	90%
With hydrogenchloride; amalgamated potassium; water

: 124-04-9
Adipic acid

: 71-36-3
butan-1-ol

: 105-99-7
adipic acid dibutyl ester

Conditions

Conditions	Yield
With Candida antarctica lipase B In cyclohexane at 45℃; for 6h;	90%
With K5 In toluene at 85℃; for 6h;	87%
With sulfuric acid; benzene

: 389-36-6
D-Glucaro-1,4-lacton

: 71-36-3
butan-1-ol

: 105-99-7
adipic acid dibutyl ester

Conditions

Conditions	Yield
Stage #1: D-Glucaro-1,4-lacton; butan-1-ol at 119.84℃; Stage #2: With palladium on activated charcoal; hydrogen at 119.84℃;	82%

: 2699-11-8
1,1-dihydroperoxycyclohexane

: 71-36-3
butan-1-ol

: 105-99-7
adipic acid dibutyl ester

Conditions

Conditions	Yield
With sulfuric acid; dihydrogen peroxide at 98 - 100℃; for 0.15h;	68%

: 108-94-1
cyclohexanone

: 71-36-3
butan-1-ol

: 105-99-7
adipic acid dibutyl ester

Conditions

Conditions	Yield
With sulfuric acid; dihydrogen peroxide In diethyl ether at 102 - 106℃; for 0.333333h;	65%

: 98330-95-1
(2E,4E)-hexa-2,4-dienedioic acid dibutyl ester

: 105-99-7
adipic acid dibutyl ester

Conditions

Conditions	Yield
With palladium 10% on activated carbon; hydrogen In water at 20℃; under 5171.62 Torr; for 4h;	62%
With palladium 10% on activated carbon; hydrogen In ethyl acetate at 20℃; under 760.051 Torr; for 1h;

: 389-36-6
D-Glucaro-1,4-lacton

: 71-36-3
butan-1-ol

A: 105-99-7
adipic acid dibutyl ester

B: C10H16O5

Conditions

Conditions	Yield
With palladium on activated charcoal; hydrogen at 119.84℃; for 24h; Overall yield = 10.6 percent;	A 40% B 49%

...Expand

: 124-04-9
Adipic acid

: 592-34-7
carbonochloridic acid, butyl ester

: 105-99-7
adipic acid dibutyl ester

Conditions

Conditions	Yield
With pyridine; sodium hydroxide

: 124-04-9
Adipic acid

: 71-36-3
butan-1-ol

A: 7529-33-1
Hexanedioic acid monobutyl ester

B: 105-99-7
adipic acid dibutyl ester

Conditions

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

...Expand

: 110-82-7
cyclohexane

: 71-36-3
butan-1-ol

A: 15545-98-9
6-hydroxy-hexanoic acid butyl ester

B: 105-99-7
adipic acid dibutyl ester

Conditions

Conditions	Yield
With air at 200℃; beim Erhitzen der hoehersiedenden Anteile eines durch katalytische Oxydation erhaltenen Reaktionsgemisches;

...Expand

: 109-65-9
1-bromo-butane

: 124-04-9
Adipic acid

A: 7529-33-1
Hexanedioic acid monobutyl ester

B: 105-99-7
adipic acid dibutyl ester

Conditions

Conditions	Yield
With sodium hydroxide; Aliquat 336 In toluene for 24h; Heating;

...Expand

: 141-28-6
diethyl adipate

: 71-36-3
butan-1-ol

: 105-99-7
adipic acid dibutyl ester

Conditions

Conditions	Yield
With sulfuric acid at 105 - 115℃; Dean-Stark; Microwave irradiation;

: 526-99-8, 1213827-87-2
meso-galactaric acid

: 105-99-7
adipic acid dibutyl ester

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: per-rhenic acid / water / 7.5 h / 170 °C / Inert atmosphere 2: palladium 10% on activated carbon; hydrogen / water / 4 h / 20 °C / 5171.62 Torr View Scheme
Multi-step reaction with 3 steps 1: hydrogenchloride / water / 8 h / Reflux 2: per-rhenic acid; butan-1-ol / water / 6 h / 170 °C / Inert atmosphere 3: palladium 10% on activated carbon; hydrogen / water / 4 h / 20 °C / 5171.62 Torr View Scheme
Multi-step reaction with 3 steps 1: toluene-4-sulfonic acid / 6 h / Reflux; Dean-Stark; Inert atmosphere 2: toluene-4-sulfonic acid; perrhenic acid anhydride / 12 h / Ionic liquid; Reflux; Dean-Stark; Inert atmosphere; Green chemistry 3: palladium 10% on activated carbon; hydrogen / ethyl acetate / 1 h / 20 °C / 760.05 Torr View Scheme

: 70910-63-3
dibutyl ester of galactaric acid

: 105-99-7
adipic acid dibutyl ester

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: per-rhenic acid; butan-1-ol / water / 6 h / 170 °C / Inert atmosphere 2: palladium 10% on activated carbon; hydrogen / water / 4 h / 20 °C / 5171.62 Torr View Scheme
Multi-step reaction with 2 steps 1: toluene-4-sulfonic acid; perrhenic acid anhydride / 12 h / Ionic liquid; Reflux; Dean-Stark; Inert atmosphere; Green chemistry 2: palladium 10% on activated carbon; hydrogen / ethyl acetate / 1 h / 20 °C / 760.05 Torr View Scheme

: 576-42-1
D-glucaric acid monopotassium salt

: 105-99-7
adipic acid dibutyl ester

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: Amberlyst-15 / 1.5 h / 75 °C 2: per-rhenic acid / water / 15 h / 170 °C 3: palladium 10% on activated carbon; hydrogen / water / 4 h / 20 °C / 5171.62 Torr View Scheme

: glucaric acid di-n-butyl ester

: 105-99-7
adipic acid dibutyl ester

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: per-rhenic acid / water / 15 h / 170 °C 2: palladium 10% on activated carbon; hydrogen / water / 4 h / 20 °C / 5171.62 Torr View Scheme

: 112-53-8
1-dodecyl alcohol

: 105-99-7
adipic acid dibutyl ester

: adipic acid butyl ester-dodecyl ester

Conditions

Conditions	Yield
at 117 - 150℃;

: 105-99-7
adipic acid dibutyl ester

: 3761-92-0
n-hexylmagnesium bromide

: 72936-20-0
7,12-dihexyl-octadecane-7,12-diol

Conditions

Conditions	Yield
With dibutyl ether

: 105-99-7
adipic acid dibutyl ester

: 2622-05-1
allylmagnesium bromide

: 856359-71-2
4,9-diallyl-dodeca-1,11-diene-4,9-diol

Conditions

Conditions	Yield
With dibutyl ether

: 105-99-7
adipic acid dibutyl ester

butene(s): butene(s)

Conditions

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

: 105-99-7
adipic acid dibutyl ester

A: 106-97-8
n-butane

B butene(s): butene(s)

Conditions

Conditions	Yield
With quinoline at 270℃; Rate constant;

: 105-99-7
adipic acid dibutyl ester

: 19147-16-1, 25666-61-9, 73414-05-8
Adipic acid dipotassium salt

Conditions

Conditions	Yield
With potassium hydroxide; cyclohexanol at 29.84℃; Kinetics; Reagent/catalyst; Concentration; Temperature;

: 105-99-7
adipic acid dibutyl ester

: 124-04-9
Adipic acid

Conditions

Conditions	Yield
With water; Aliquat 336; sodium hydroxide In cyclohexane; cyclohexanone; cyclohexanol at 70℃; for 1.5h; Reagent/catalyst;
With hydrogenchloride; water for 2h; Reflux;	632 mg

: 105-99-7
adipic acid dibutyl ester

: 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 42h;	63 %Chromat.

Dibutyl adipate Consensus Reports

Reported in EPA TSCA Inventory.

Dibutyl adipate Specification

The Dibutyl adipate, with the CAS registry number 105-99-7, is a kind of colorless liquid. This is soluble in diethyl ether and ethanol while insoluble in water, with the product categories including Fatty Acid Esters (Plasticizer); Functional Materials; Plasticizer; Alpha Sort; D; DAlphabetic; DIA - DIC; Volatiles/ Semivolatiles; Plasticizers; Polymer Additives; Polymer Science. As to its usage, it could be used as the organic synthesis intermediate and could also be used as the plasticizer, special solvent. When comes to its production method, it is made from the reaction of adipic acid and n-butyl alcohol.

The characteristics of this chemical are as below: (1)ACD/LogP: 4.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.22; (4)ACD/LogD (pH 7.4): 4.22; (5)ACD/BCF (pH 5.5): 946.06; (6)ACD/BCF (pH 7.4): 946.06; (7)ACD/KOC (pH 5.5): 4696.38; (8)ACD/KOC (pH 7.4): 4696.38; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 52.6; (13)Index of Refraction: 1.441; (14)Molar Refractivity: 70.45 cm³; (15)Molar Volume: 266.5 cm³; (16)Polarizability: 27.93×10^-24 cm³; (17)Surface Tension: 32.9 dyne/cm; (18)Density: 0.969 g/cm³; (19)Flash Point: 135 °C; (20)Enthalpy of Vaporization: 54.1 kJ/mol; (21)Boiling Point: 300.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00109 mmHg at 25°C; (23)Exact Mass: 258.183109; (24)MonoIsotopic Mass: 258.183109; (25)Topological Polar Surface Area: 52.6; (26)Heavy Atom Count: 18; (27)Complexity: 202.

When you are dealing with this chemical, you should be more cautious. This is irritating to eyes, respiratory system and skin and you should wear suitable protective clothing, gloves and eye/face protection. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In adddition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCCCOC(=O)CCCCC(=O)OCCCC
(2)InChI: InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3
(3)InChIKey: XTJFFFGAUHQWII-UHFFFAOYSA-N

Below are the toxicity information of this chemical:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LC	inhalation	> 17mg/m³/2H (17mg/m³)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 55(6), Pg. 86, 1990.
mouse	LD50	oral	16890mg/kg (16890mg/kg)	BLOOD: OTHER CHANGES	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 55(6), Pg. 86, 1990.
rabbit	LD50	skin	20mL/kg (20mL/kg)		AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951.
rat	LC	inhalation	> 17mg/m³/4H (17mg/m³)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 55(6), Pg. 86, 1990.
rat	LD50	intraperitoneal	5244uL/kg (5.244mL/kg)		Journal of Pharmaceutical Sciences. Vol. 62, Pg. 1596, 1973.
rat	LD50	oral	12900mg/kg (12900mg/kg)		"Pesticide Index," Frear, E.H., ed., State College, PA, College Science Pub., 1969Vol. 5, Pg. 72, 1976.

Product Name

Hexanedioic acid,1,6-dibutyl ester

Synthetic route

Dibutyl adipate Consensus Reports

Dibutyl adipate Specification

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