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| CAS No.: | 624-49-7 |
|---|---|
| Name: | Dimethyl fumarate |
| Article Data: | 218 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H8O4 |
| Molecular Weight: | 144.127 |
| 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; |
| EINECS: | 210-849-0 |
| Density: | 1.124 g/cm3 |
| Melting Point: | 102-106 °C(lit.) |
| Boiling Point: | 193 °C at 760 mmHg |
| Flash Point: | 91.1 °C |
| 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). |
| Appearance: | fine white crystalline powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 21-38-41-43-36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 52.60000 |
| LogP: | -0.11140 |
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| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| In tetrahydrofuran | 100% |
| Conditions | Yield |
|---|---|
| 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% |
| Conditions | Yield |
|---|---|
| With sulfuric acid at 55℃; for 2h; | 98.6% |
| With thionyl chloride at 10 - 65℃; | 80 g |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| In acetic anhydride for 4h; Heating; | 95% |
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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| In tetrahydrofuran at 20℃; Reflux; | 93% |
- 624-49-7
dimethylfumarate
| Conditions | Yield |
|---|---|
| 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
A
- 692-91-1, 692-92-2, 1119-43-3, 1733-37-5
cis,cis-dimethyl muconate
B
- 624-48-6
dimethyl cis-but-2-ene-1,4-dioate
C
- 624-49-7
dimethylfumarate
| Conditions | Yield |
|---|---|
| PdI2-KI at 60℃; under 19000 Torr; for 15h; | A 7% B 89% C 3% |
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Chemistry
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
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.
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. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Hazard Codes: 
Xn
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.
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.