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Dimethyl itaconate

Dimethyl itaconate structure

CAS No:
617-52-7
Formula:
C7H10O4
Chemical Name:
Dimethyl itaconate
Synonyms:
Butanedioic acid,2-methylene-,1,4-dimethyl ester;Succinic acid,methylene-,dimethyl ester;Butanedioic acid,methylene-,dimethyl ester;Itaconic acid dimethyl ester;Dimethyl itaconate;Methylenesuccinic acid dimethyl ester;Dimethyl methylenesuccinate;Methyl 4-methoxy-2-methylene-4-oxobutanoate;Dimethyl methylenebutanedioate;NSC 9385;Dimethyl 2-methylenesuccinate;Methylenebutanedioic acid dimethyl ester;1,4-Dimethyl 2-methylidenebutanedioate;2-Methylene-succinic acid dimethyl ester;2-(Methylene)butanedioic dimethyl ester
Categories:
Organic Chemistry > Organic Fluorine Compound

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Description

white crystalline low melting mass or liquid

Dimethyl itaconate Basic Attributes

Molecular Weight：

158.15

Exact Mass：

158.15

EC Number：

210-519-6

UNII：

11JIB0YI93

NSC Number：

9385

DSSTox ID：

DTXSID80210701

HScode：

2917190090

Characteristics

PSA：

52.6

XLogP3：

0.5

Appearance：

Liquid.

Density：

1.1246 g/cm³ @ Temp: 20 °C

Melting Point：

38 °C

Boiling Point：

208 °C

Flash Point：

99.4±0.0 °C

Refractive Index：

1.429

Water Solubility：

slightly soluble

Storage Conditions：

Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

safety instructions：

S24/25

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P260, P261, P264, P270, P271, P272, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Danger|H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P261, P264, P270, P271, P272, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 7 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

dimethyl itaconate

Dimethyl itaconate Use and Manufacturing

Methods of Manufacturing

A mixture of itaconic acid, methanol and catalyst was put into 100 mL autoclave and stirred at 120 °C. Various parameters, such as the molar ratio of methanol to itaconic acid, amount of catalyst, and reaction time, were varied to optimize the reaction conditions. After the reaction, catalyst was separated by filteringDimethyl itaconate was prepared by refluxing 80 mL of MeOH containing 26.02 g (0.2 mol, 1.0equiv.) of itaconic acid and 5.885 g (3.533 mL, ratio 0.331) of sulfuric acid overnight. After the reaction, the mixture was cooled to room temperature, concentrated under reduced pressure and then was dispersed in a solution saturated of sodium carbonate at pH 12. Dimethyl itaconate ester was extracted by ethyl acetate (x3). The organic phase was washed with water (50 mLx1) and brine (50mLx1), and was then dried over anhydrous MgSO

Production

< 25,000 lb

Manufacturing Info：

Butanedioic acid, 2-methylene-, 1,4-dimethyl ester: ACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Computed Properties

Molecular Weight:158.15
XLogP3:0.5
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:5
Exact Mass:158.05790880
Monoisotopic Mass:158.05790880
Topological Polar Surface Area:52.6
Heavy Atom Count:11
Complexity:183
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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