Name: Bis(2-ethylhexyl) adipate
SKU: 103-23-1

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Basic Information

Molecular Structure:
CAS No.:	103-23-1
Name:	Bis(2-ethylhexyl) adipate

Formula:	C₂₂H₄₂O₄
Molecular Weight:	370.573
Synonyms:	Adipicacid, bis(2-ethylhexyl) ester (6CI,7CI,8CI);Hexanedioic acid,bis(2-ethylhexyl) ester (9CI);ADO (lubricating oil);Adimoll DO;Adipol2EH;Arlamol DOA;Bisoflex DOA;Crodamol DOA;DOA;Dermol DOA;Di(2-ethylhexyl) adipate;Diacizer DOA;Diethylhexyl adipate;Effomoll DA;Effomoll DOA;Ergoplast AdDO;Flexol A 26;Hatcol2908;Jayflex DOA 2;K 3220;Kodaflex DOA;Lankroflex DOA;Monoplex DOA;NSC56775;Octyl adipate;Plasthall DOA;Plastomoll DOA;Reomol DOA;SP 100(solvent);Sansocizer DOA;Vistone A 10;
EINECS:	203-090-1
Density:	0.928 g/cm³
Melting Point:	-67 °C
Boiling Point:	374.4 °C at 760 mmHg
Flash Point:	168.9 °C
Solubility:	Immiscible with water
Appearance:	colorless or light yellow oily liquid with special odour
Hazard Symbols:	Xi,Xn,T
Risk Codes:	36/38-40-39/23/24/25
Safety:	26-45-36/37
Transport Information:	UN 1230 3/PG 2
PSA:	52.60000
LogP:	6.06600

Synthetic route

: 124-04-9
Adipic acid

: 104-76-7
2-Ethylhexyl alcohol

: 103-23-1
di(2-ethylhexyl)adipate

Conditions

Conditions	Yield
With triflic acid on silica-encapsulated superparamagnetic iron oxide nanoparticles In neat (no solvent) at 90℃; for 0.333333h; Catalytic behavior; Time; Reagent/catalyst; Flow reactor; Green chemistry;	96%
In 5,5-dimethyl-1,3-cyclohexadiene at 160℃; for 2h;	90%
With Candida antarctica lipase B In cyclohexane at 45℃; for 24h;	66%
With sulfuric acid; benzene

: 124-04-9
Adipic acid

: 104-76-7
2-Ethylhexyl alcohol

A: 103-23-1
di(2-ethylhexyl)adipate

B: bis(1-hexyl-4-ethyloctyl) adipate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: hydrogenchloride / water / 4 h / Reflux 2: 20 h / 200 - 210 °C / Dean-Stark View Scheme

...Expand

: 124-04-9
Adipic acid

: 104-76-7
2-Ethylhexyl alcohol

A: 4337-65-9
adipic acid mono-2-ethylhexyl ester

B: 103-23-1
di(2-ethylhexyl)adipate

Conditions

Conditions	Yield
With hydrogenchloride In water for 4h; Reflux;	A 49 %Chromat. B 46 %Chromat.

...Expand

: 4337-65-9
adipic acid mono-2-ethylhexyl ester

: 10-ethyl-7-tetradecanol

A: 103-23-1
di(2-ethylhexyl)adipate

B: bis(1-hexyl-4-ethyloctyl) adipate

C: C28H54O4

Conditions

Conditions	Yield
at 200 - 210℃; for 20h; Dean-Stark;	A 22 %Chromat. B 15 %Chromat. C 62 %Chromat.

...Expand

: 103-23-1
di(2-ethylhexyl)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 42h;	80 %Chromat.

: 103-23-1
di(2-ethylhexyl)adipate

A: 40566-23-2
2-octyl-cyclopentanone

B: C15H26O3

C: Oxalic acid, cyclohexylmethyl octyl ester

D: C18H32O5

E: 120587-85-1
5-Methyl-4-methylene-hexahydro-pentalen-1-one

F: 825-25-2
2-cyclopentylidenecyclopentan-1-one

Conditions

Conditions	Yield
at 300℃; for 2h; Temperature; Pyrolysis; Autoclave;

...Expand

Raw Materials

104-76-7

124-04-9

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Consensus Reports

IARC Cancer Review: Group 3 IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 (1987),p. 56.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Limited Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 29 (1982),p. 257.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . NTP Carcinogenesis Bioassay (feed); Clear Evidence: mouse NTPTR* National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) NTP-TR-212 ,1982. ; No Evidence: rat NTPTR* National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) NTP-TR-212 ,1982. . Community Right-To-Know List. Reported in EPA TSCA Inventory.

Specification

The Adipic acid bis(2-ethylhexyl) ester, with the CAS registry number 103-23-1, has the IUPAC name of bis(2-ethylhexyl) hexanedioate. Being a kind of colorless or light yellow oily liquid with special odour, it is stable chemically while incompatible with oxidizing agents, water, nitrates, and it is soluble in most organic solvents but insoluble in water. In addition, its product categories are including Industrial/Fine Chemicals; Adipate (Environmental Endocrine Disruptors); Environmental Endocrine Disruptors; Analytical Chemistry; Fatty Acid Esters (Plasticizer); Functional Materials.

The characteristics of this chemical are as below: (1)ACD/LogP: 8.10; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.1; (4)ACD/LogD (pH 7.4): 8.1; (5)ACD/BCF (pH 5.5): 845108.19; (6)ACD/BCF (pH 7.4): 845108.19; (7)ACD/KOC (pH 5.5): 608209; (8)ACD/KOC (pH 7.4): 608209; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 19; (12)Polar Surface Area: 52.6; (13)Index of Refraction: 1.45; (14)Molar Refractivity: 107.43 cm³; (15)Molar Volume: 399.4 cm³; (16)Polarizability: 42.59×10^-24 cm³; (17)Surface Tension: 32.2 dyne/cm; (18)Density: 0.927 g/cm³; (19)Flash Point: 168.9 °C; (20)Enthalpy of Vaporization: 62.18 kJ/mol; (21)Boiling Point: 374.4 °C at 760 mmHg; (22)Vapour Pressure: 8.35E-06 mmHg at 25°C; (23)Exact Mass: 370.30831; (24)MonoIsotopic Mass: 370.30831; (25)Topological Polar Surface Area: 52.6; (26)Heavy Atom Count: 26; (27)Complexity: 320.

Adipic acid bis(2-ethylhexyl) ester is widely applied in many ways. It can be used as the plasticizerfor for various resin especially vinyl copolymer and polyvinyl chloride (PVC), and also used as the materials of aviation grease.

When you are dealing with this chemical, you should be more cautious. For one thing, it is irritating to eyes and skin and may cause inflammation to the skin or other mucous membranes. For another thing, it is harmful which may cause damage to health. In addition, it is toxic which may at low levels cause damage to health, and it may have danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed. Besides, it will have limited evidence of a carcinogenic effect.

Therefore, you should take different measures to deal with different cases. Wear suitable protective clothing and gloves. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice, and if in case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

In adddition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
(2)InChI: InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
(3)InChIKey: SAOKZLXYCUGLFA-UHFFFAOYSA-N

Below are the toxicity information of this chemical:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mammal (species unspecified)	LD50	oral	15gm/kg (15000mg/kg)	International Polymer Science and Technology. Vol. 3, Pg. 93, 1976.
mouse	LD50	intraperitoneal	> 100gm/kg (100000mg/kg)	Toxicology and Applied Pharmacology. Vol. 32, Pg. 566, 1975.
mouse	LD50	oral	15gm/kg (15000mg/kg)	Journal of the American College of Toxicology. Vol. 3(3), Pg. 101, 1984.
rabbit	LD50	intravenous	540mg/kg (540mg/kg)	U.S. Army, Chemical Corps Medical Laboratories Research Reports. Vol. #256, Pg. 1954,
rabbit	LD50	skin	16mL/kg (16mL/kg)	AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951.
rat	LD50	intraperitoneal	> 50mL/kg (50mL/kg)	Journal of Pharmaceutical Sciences. Vol. 62, Pg. 1596, 1973.
rat	LD50	intravenous	900mg/kg (900mg/kg)	U.S. Army, Chemical Corps Medical Laboratories Research Reports. Vol. #256, Pg. 1954,
rat	LD50	oral	9100mg/kg (9100mg/kg)	Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 2, Pg. 29, 1975.

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Consensus Reports

Specification