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Dimethyl fumarate

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Name

Dimethyl fumarate

EINECS 210-849-0
CAS No. 624-49-7 Density 1.124 g/cm3
PSA 52.60000 LogP -0.11140
Solubility Soluble in water (1.6 mg/ml at 20°C), methanol (30-36 mg/ml), ethanol (10 mg/ml at 25°C), DMSO (29 mg/ml at 25°C), and DMF (~12 mg/ml). Melting Point 102-106 °C(lit.)
Formula C6H8O4 Boiling Point 193 °C at 760 mmHg
Molecular Weight 144.127 Flash Point 91.1 °C
Transport Information N/A Appearance fine white crystalline powder
Safety 26-36/37/39 Risk Codes 21-38-41-43-36/37/38
Molecular Structure Molecular Structure of 624-49-7 (Dimethyl fumarate) Hazard Symbols HarmfulXn
Synonyms

2-Butenedioic acid (E)-, dimethyl ester;Fumaric acid, dimethyl ester (6CI,8CI);(2E)-2-Butenedioic acid dimethyl ester;(E)-But-2-enedioic acid dimethyl ester;AZL-O 211089;Dimethyl (E)-2-butenedioate;Dimethyl(E)-butenedioate;2-Butenedioic acid(2E)-, 1,4-dimethyl ester;Dimethyl trans-ethylenedicarboxylate;NSC 167432;trans-1,2-Ethylenedicarboxylic aciddimethyl ester;trans-Butenedioic acid dimethyl ester;

Article Data 218

Dimethyl fumarate Synthetic route

624-48-6

dimethyl cis-but-2-ene-1,4-dioate

624-49-7

dimethylfumarate

Conditions
ConditionsYield
With 1-hexylimidazolium DL-lactate at 70℃; for 24h; Kinetics; Product distribution; Further Variations:; Reagents; Temperatures;100%
With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane Heating;100%
With bromine In dichloromethane at 50℃; for 5h; Irradiation;98%
117753-93-2

(P(CH2CH2P(C6H5)2)3)Co(H2)(1+)*PF6(1-) = (P(CH2CH2P(C6H5)2)3)CoH2PF6

624-48-6

dimethyl cis-but-2-ene-1,4-dioate

624-49-7

dimethylfumarate

Conditions
ConditionsYield
In tetrahydrofuran100%
67-56-1

methanol

110-17-8

(2E)-but-2-enedioic acid

624-49-7

dimethylfumarate

Conditions
ConditionsYield
With sulfuric acid for 8h; Reflux;99%
With acetyl chloride at 45 - 60℃; for 5.5h; Temperature; Reagent/catalyst;99.85%
With sulfuric acid at 105℃; for 0.266667h; Temperature;99%
67-56-1

methanol

2756-87-8

methyl hydrogen fumarate

624-49-7

dimethylfumarate

Conditions
ConditionsYield
With sulfuric acid at 55℃; for 2h;98.6%
With thionyl chloride at 10 - 65℃;80 g
1634-04-4

tert-butyl methyl ether

110-17-8

(2E)-but-2-enedioic acid

624-49-7

dimethylfumarate

Conditions
ConditionsYield
With sulfuric acid Reflux; regioselective reaction;96%
With perchloric acid for 18h; Reflux;9.3 g
112193-23-4

(4R,5R)-2-methoxy-[1,3]dioxolane-4,5-dicarboxylic acid dimethyl ester

624-49-7

dimethylfumarate

Conditions
ConditionsYield
In acetic anhydride for 4h; Heating;95%

dimethyl 2-(p-toluenesulfonamido)-3-(triphenylphosphoranylidene)butanedioate

A

624-48-6

dimethyl cis-but-2-ene-1,4-dioate

B

1058-14-6

N-p-tolylsulfonylphosphine imide

C

624-49-7

dimethylfumarate

Conditions
ConditionsYield
In toluene for 14h; Heating;A n/a
B 93%
C n/a
4637-24-5

N,N-dimethyl-formamide dimethyl acetal

110-17-8

(2E)-but-2-enedioic acid

624-49-7

dimethylfumarate

Conditions
ConditionsYield
In tetrahydrofuran at 20℃; Reflux;93%

(4R,5R)-2,2-Dioxo-2λ6-[1,3,2]dioxathiolane-4,5-dicarboxylic acid dimethyl ester

624-49-7

dimethylfumarate

Conditions
ConditionsYield
With lithium iodide In acetone for 0.166667h; Ambient temperature;90%
With magnesium iodide In acetonitrile for 0.0833333h; Ambient temperature;90%
With iodine; triphenylphosphine In dichloromethane for 2h; Ambient temperature; various conditions;85%
67-56-1

methanol

201230-82-2

carbon monoxide

74-86-2

acetylene

B

624-48-6

dimethyl cis-but-2-ene-1,4-dioate

C

624-49-7

dimethylfumarate

Conditions
ConditionsYield
PdI2-KI at 60℃; under 19000 Torr; for 15h;A 7%
B 89%
C 3%

Dimethyl fumarate Chemical Properties

Molecule structure of Dimethyl fumarate (CAS NO.624-49-7):

IUPAC Name: Dimethyl (E)-but-2-enedioate 
Molecular Weight: 144.12532 g/mol
Molecular Formula: C6H8O4 
Density: 1.124 g/cm3 
Melting Point: 102-106 °C(lit.)
Boiling Point: 193 °C at 760 mmHg 
Flash Point: 91.1 °C
Index of Refraction: 1.435
Molar Refractivity: 33.45 cm3
Molar Volume: 128.1 cm3
Surface Tension: 33.1 dyne/cm 
Enthalpy of Vaporization: 42.92 kJ/mol
Vapour Pressure: 0.475 mmHg at 25 °C 
Storage Temp. store at RT.
Stability: stable. incompatible with acids, bases, oxidizing agents, reducing agents.
XLogP3: 0.7
H-Bond Acceptor: 4
Rotatable Bond Count: 4
Exact Mass: 144.042259
MonoIsotopic Mass: 144.042259
Topological Polar Surface Area: 52.6
Heavy Atom Count: 10
Canonical SMILES: COC(=O)C=CC(=O)OC
Isomeric SMILES: COC(=O)/C=C/C(=O)OC
InChI: InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+
InChIKey: LDCRTTXIJACKKU-ONEGZZNKSA-N
EINECS: 210-849-0
Product Categories: Acids & Esters; C6 to C7; Carbonyl Compounds; Esters

Dimethyl fumarate Uses

 Dimethyl fumarate (CAS NO.624-49-7) is widely used in food, feed, tobacco, leather or other anticorrosion ,mouldproof and preservation. Dimethyl fumarate is used to treat psoriasis. It is a lipophilic, highly mobile molecule in human tissue. Another use for dimethyl fumarate is mold inhibition, mostly for leather products. 

Dimethyl fumarate Toxicity Data With Reference

1.    

skn-rbt 20 mg/24H MOD

    85JCAE    Prehled Prumyslove Toxikologie; Organicke Latky Marhold, J.,Prague, Czechoslovakia.: Avicenum,1986,373.
2.    

eye-rbt 250 µg/24H SEV

    85JCAE    Prehled Prumyslove Toxikologie; Organicke Latky Marhold, J.,Prague, Czechoslovakia.: Avicenum,1986,373.
3.    

orl-rat LD50:2240 mg/kg

    AIHAAP    American Industrial Hygiene Association Journal. 30 (1969),470.
4.    

skn-rbt LD50:1250 mg/kg

    AIHAAP    American Industrial Hygiene Association Journal. 30 (1969),470.

Dimethyl fumarate Consensus Reports

Reported in EPA TSCA Inventory.

Dimethyl fumarate Safety Profile

Hazard Codes: HarmfulXn
Risk Statements: 21-38-41-43-36/37/38 
R21:Harmful in contact with skin. 
R38:Irritating to skin. 
R41:Risk of serious damage to the eyes. 
R43:May cause sensitization by skin contact. 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
WGK Germany: 1
RTECS: EM6125000
HS Code: 29171990
Moderately toxic by ingestion and skin contact. A skin and severe eye irritant. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTERS.

Dimethyl fumarate Specification

 Dimethyl fumarate (CAS NO.624-49-7) is also named as 2-Butenedioic acid, dimethyl ester, (E)- ; 4-02-00-02205 (Beilstein Handbook Reference) ; AI3-07872 ; Allomaleic acid dimethyl ester ; BG 00012 ; BG 12 compound ; BG-00012 ; BG00012 ; BRN 0774590 ; Boletic acid dimethyl ester ; Dimethyl trans-ethylenedicarboxylate ; Dimethylester kyseliny fumarove ; Dimethylester kyseliny fumarove [Czech] ; Dimethylfumarate ; Ethylene, 1,2-bis(methoxycarbonyl)-, trans- ; FAG 201 ; FAG201 ; Fumaderm ; Fumaric acid, dimethyl ester ; Methyl fumarate ; NSC 167432 ; NSC 25942 ; TL 353 ; UNII-FO2303MNI2 ; trans-1,2-Ethylenedicarboxylic acid dimethyl ester ; trans-Butenedioic acid dimethyl ester . Dimethyl fumarate (CAS NO.624-49-7) is fine white crystalline powder.

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