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Dibutyl fumarate

Dibutyl fumarate structure

CAS No:
105-75-9
Formula:
C12H20O4
Chemical Name:
Dibutyl fumarate
Synonyms:
2-Butenedioic acid (2E)-,1,4-dibutyl ester;Fumaric acid,dibutyl ester;2-Butenedioic acid (E)-,dibutyl ester;2-Butenedioic acid (2E)-,dibutyl ester;Dibutyl fumarate;RC Comonomer DBF;Staflex DBF;Butyl fumarate;Fumaric acid di-n-butyl ester;NSC 140;72399-98-5;76736-49-7
Categories:
Chemical Reagents > Organic Reagents

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Description

Liquid

Dibutyl fumarate Basic Attributes

Molecular Weight：

228.29

Exact Mass：

228.28

EC Number：

203-328-4

HScode：

2917190090

Characteristics

PSA：

52.6

XLogP3：

2.7

Appearance：

Clear, almost colorless liquid.

Density：

1.072 g/cm³ @ Temp: 20 °C

Melting Point：

-18ºC

Boiling Point：

150-151 °C @ Press: 4 Torr

Flash Point：

136.4±18.2 °C

Refractive Index：

1.452

Storage Conditions：

Store in a cool, dry place. Keep container closed when not in use.

Vapor Pressure：

0.00388mmHg at 25°C

Safety Information

safety instructions：

S24/25

RTECS Number：

LT1225000

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261, P272, P273, P280, P302+P352, P321, P333+P313, P363, P391, P501

Hazard Statements：

H317

Dibutyl fumarate Use and Manufacturing

Methods of Manufacturing

Fumaric acid (20.0 g, 172 mmol) was dissolved in n-butanol (250 mL). (0170) Concentrated sulfuric acid (2.5 mL) was then added dropwise. After stirring at 120 °C for 16 hours, the residual n-butanol was removed in vacuo. Ethyl acetate (100 mL) was then added to the residue, and the solution was washed with saturated sodium bicarbonate (20 mL) solution twice, and deionized water (20 mL) once. The organic layer was then dried over MgS0General procedure: To a well stirred mixture of amino acid (80 mmol, or anhydride), alcohol (180 mmol) and acetoniitrile (162 mmol), added sulfuric acid (98percent, 94 mmol, 5 mL) at room temperature and temperature maintained between 80-85°C for 16–18 h. The reaction mixture was cooled and added to 20percent sodium carbonate solution (100 mL). The reaction mass was extracted in CH2Cl2 (50 mL × 2). The combined organic layer was washed with water (100 mL), dried over sodium sufate, and concentrated under reduced pressure to obtain product (60–99percent). Most example gave NMR pure product. Where minor impurities are formed, the product was purified over silica gel using ethyl acetate: petroleum ether (1:9).Reference Example 2Preliminary Experiments on the Direct Esterification of Various Dicarboxylic Salts with ButanolVarious alkali metal and alkaline earth metal salts of succinic acid and the diammonium salt of fumaric acid were esterified with butanol in a stirred flask (10 g of salt+1 g of pTsOH in BuOH, reflux for 96 h). The experimental results are compiled in the table below.The inventive result of the conversion of diammonium succinate is also listed once again for comparison.It is observed that, surprisingly, none of the succinic salts tested additionally is converted to the desired diester. The ammonium salt of fumaric acid was thus esterifiable with a lower yield than the corresponding succinic salt.;

Manufacturing Info：

2-Butenedioic acid (2E)-, 1,4-dibutyl ester: ACTIVE

Computed Properties

Molecular Weight:228.28
XLogP3:2.7
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:10
Exact Mass:228.13615911
Monoisotopic Mass:228.13615911
Topological Polar Surface Area:52.6
Heavy Atom Count:16
Complexity:209
Undefined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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