ChemicalBook CAS DataBase List 617-52-7

617-52-7

Name	Dimethyl itaconate
CAS	617-52-7
EINECS(EC#)	210-519-6
Molecular Formula	C7H10O4
MDL Number	MFCD00008446
Molecular Weight	158.15
MOL File	617-52-7.mol

Synonyms

2-METHYLENE-SUCCINIC ACID DIMETHYL ESTER DIMETHYL 2-METHYLENESUCCINATE DIMETHYL ITACONATE DIMETHYL METHYLENESUCCINATE ITACONIC ACID DIMETHYL ESTER METHYL ITACONATE Butanedioic acid, 2-methylene-, dimethyl ester methylene-butanedioicacid,dimethylester Methylenesuccinic acid, dimethyl ester methylenesuccinicaciddimethylester Succinic acid, methylene-, dimethyl ester 2-AMINO-6-CHLOROPURINE, 99+% Butanedioic acid, methylene-, dimethyl ester Dimethyl Itaconate (stabilized with HQ) Dimethyl methylenebutanedioate Methyl 4-methoxy-2-methylene-4-oxobutanoate 1-Propene-2,3-dicarboxylic acid dimethyl ester 2-Methylenebutanedioic acid dimethyl ester Dimethyl 1-propene-2,3-dicarboxylate

Chemical Properties

Appearance	white crystalline low melting mass or liquid
Melting point	37-41 °C (lit.)
Boiling point	208 °C (lit.)
density	1.124 g/mL at 25 °C(lit.)
vapor pressure	4.05Pa at 20℃
refractive index	1.4457 (estimate)
Fp	213 °F
storage temp.	Inert atmosphere,2-8°C
solubility	Chloroform (Slightly), Ethyl Acetate (Slightly)
form	Crystalline Low Melting Mass or Liquid
color	White
Specific Gravity	1.124
Water Solubility	slightly soluble
BRN	386674
Cosmetics Ingredients Functions	HAIR CONDITIONING SKIN PROTECTING SKIN CONDITIONING - MISCELLANEOUS ANTIOXIDANT
InChI	1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h1,4H2,2-3H3
InChIKey	ZWWQRMFIZFPUAA-UHFFFAOYSA-N
SMILES	COC(=O)CC(=C)C(=O)OC
LogP	0.86 at 25℃
CAS DataBase Reference	617-52-7(CAS DataBase Reference)
NIST Chemistry Reference	Butanedioic acid, methylene-, dimethyl ester(617-52-7)
Storage Precautions	Moisture sensitive
EPA Substance Registry System	Butanedioic acid, 2-methylene-, 1,4-dimethyl ester (617-52-7)

Safety Data

Symbol(GHS)	GHS07
Signal word	Warning
Hazard statements	H302-H315-H319-H332-H335
Precautionary statements	P261-P280-P305+P351+P338
Safety Statements	S24/25:Avoid contact with skin and eyes . less more
WGK Germany	3
F	3
TSCA	TSCA listed
REACH Registrations	Active
HS Code	29171900
Storage Class	11 - Combustible Solids
Hazard Classifications	Skin Irrit. 2 Skin Sens. 1B

Raw materials And Preparation Products

Hazard Information

Chemical Properties

white crystalline low melting mass or liquid

Uses

Dimethyl Itaconate is a chemical reagent used in the synthesis of functionalized 2-isoxazolines used in fragment-based drug discovery.

General Description

Dimethyl itaconate undergoes enantioselective Rh(I)-catalyzed hydrogenation which can be enhanced by appropriate choice of substituents on aromatic ring of (1,2-diarylphosphinoxy)cyclohexane.

Flammability and Explosibility

Nonflammable

Synthesis

67-56-1

97-65-4

617-52-7

1. Itaconic acid, methanol and catalyst were mixed in a certain ratio and transferred to a 100 mL autoclave. 2. The reaction mixture was continuously stirred at 120 °C. 3. Optimization of the reaction conditions was carried out by adjusting the parameters such as the molar ratio of methanol to itaconic acid, the catalyst dosage and the reaction time. 4. Upon completion of the reaction, the catalyst was separated and recovered through a filtration operation.

storage

Store at -20°C

Purification Methods

Crystallise the ester from MeOH by cooling to -78o. [Beilstein 2 IV 2229.]

References

[1] Journal of Molecular Catalysis A: Chemical, 2013, vol. 368-369, p. 24 - 30
[2] Heterocycles, 1988, vol. 27, # 8, p. 1887 - 1898
[3] Tetrahedron Letters, 2015, vol. 56, # 27, p. 4119 - 4123
[4] Chemistry and physics of lipids, 2002, vol. 120, # 1-2, p. 9 - 20
[5] Russian Chemical Bulletin, 2005, vol. 54, # 2, p. 348 - 353

Material Safety Data Sheet(MSDS)

Spectrum Detail

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