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| CAS No.: | 2459-05-4 |
|---|---|
| Name: | Monoethyl fumarate |
| Article Data: | 44 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H8 O4 |
| Molecular Weight: | 144.127 |
| Synonyms: | 2-Butenedioicacid (2E)-, monoethyl ester (9CI);2-Butenedioic acid (E)-, monoethyl ester;Fumaric acid, ethyl ester (6CI,7CI);Fumaric acid, monoethyl ester (8CI);(E)-4-Ethoxy-4-oxo-2-butenoic acid;Ethyl hydrogen fumarate;Monoethylfumarate;Monoethyl trans-2-butenedioate; |
| EINECS: | 219-544-7 |
| Density: | 1.208 g/cm3 |
| Melting Point: | 66-68 °C(lit.) |
| Boiling Point: | 261.6 °C at 760 mmHg |
| Flash Point: | 109.6 °C |
| Solubility: | Soluble in water. |
| Appearance: | almost white to beige cryatalline power |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 63.60000 |
| LogP: | 0.19030 |
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| Conditions | Yield |
|---|---|
| With potassium hydroxide In ethanol for 8h; Ambient temperature; | 89% |
| With Candida antarctica lipase; water In 1,4-dioxane for 144h; | 78% |
| Conditions | Yield |
|---|---|
| With iron(III) perchlorate for 2h; Ambient temperature; | 87% |
- 124-38-9
carbon dioxide
- 1263187-14-9
3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-acrylic acid ethyl ester
- 2459-05-4
(E)-4-ethoxy-4-oxobut-2-enoic acid
| Conditions | Yield |
|---|---|
| With potassium methanolate; copper(l) chloride In N,N-dimethyl acetamide at 70℃; under 760.051 Torr; for 24h; Inert atmosphere; Schlenk technique; Sealed tube; | 76% |
- 1009307-13-4
ethyl (2E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acrylate
- 124-38-9
carbon dioxide
- 2459-05-4
(E)-4-ethoxy-4-oxobut-2-enoic acid
| Conditions | Yield |
|---|---|
| With potassium methanolate; copper(l) chloride In N,N-dimethyl acetamide at 70℃; for 24h; Sealed tube; Schlenk technique; | 76% |
- 2459-05-4, 3249-53-4, 3990-03-2
malonic acid monoethyl ester
- 2459-05-4
(E)-4-ethoxy-4-oxobut-2-enoic acid
| Conditions | Yield |
|---|---|
| With aluminum (III) chloride at 70℃; for 2h; | 58% |
- 623-73-4
diazoacetic acid ethyl ester
- 126580-11-8
ethyl 2-diazo-3-methyl-3-butenoate
A
- 2459-05-4, 3249-53-4, 3990-03-2
malonic acid monoethyl ester
B
- 2459-05-4
(E)-4-ethoxy-4-oxobut-2-enoic acid
C
- 1198173-63-5
diethyl 2-methylcyclobutene-1,3-dicarboxylate
| Conditions | Yield |
|---|---|
| With tetrakis(acetonitrile)copper(I)tetrafluoroborate In dichloromethane at 20℃; for 2h; Inert atmosphere; | A n/a B n/a C 33% |
| Conditions | Yield |
|---|---|
| With thionyl chloride | |
| With TEA | |
| Stage #1: maleic anhydride; ethanol at 60℃; for 3h; Stage #2: With aluminum (III) chloride at 20 - 90℃; for 2h; |
- 64-17-5
ethanol
- 617-48-1
malic acid
A
- 2459-05-4
(E)-4-ethoxy-4-oxobut-2-enoic acid
B
- 623-91-6
diethyl Fumarate
| Conditions | Yield |
|---|---|
| With hydrogenchloride |
| Conditions | Yield |
|---|---|
| at 120℃; | |
| With hydrogenchloride |
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Chemistry
The molecular structure of Ethyl fumarate (CAS NO.2459-05-4):
IUPAC Name: (E)-4-Ethoxy-4-oxobut-2-enoic acid
Molecular Formula: C6H8 O4
Molecular Weight: 144.1253 g/mol
Density: 1.208 g/cm3
Melting Point: 66-68 °C(lit.)
Boiling Point: 261.6 °C at 760 mmHg
Flash Point: 109.6 °C
Index of Refraction: 1.469
Molar Refractivity: 33.24 cm3
Molar Volume: 119.2 cm3
Polarizability: 13.17 ×10-24 cm3
Surface Tension: 42.4 dyne/cm
Enthalpy of Vaporization: 54.97 kJ/mol
Vapour Pressure: 0.0034 mmHg at 25 °C
XLogP3-AA: 0.2
H-Bond Donor: 1
H-Bond Acceptor: 4
Rotatable Bond Count: 4
Exact Mass: 144.042259
MonoIsotopic Mass: 144.042259
Topological Polar Surface Area: 63.6
Heavy Atom Count: 10
Canonical SMILES: CCOC(=O)C=CC(=O)O
Isomeric SMILES: CCOC(=O)/C=C/C(=O)O
InChI: InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+
InChIKey: XLYMOEINVGRTEX-ONEGZZNKSA-N
EINECS: 219-544-7
Classification Code: dermatologic agents
Uses
Ethyl fumarate (CAS NO.2459-05-4) is used as preservative, polymer aggregation agent and food additive.
Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36: Wear suitable protective clothing.
WGK Germany: 1
HazardClass: IRRITANT
Specification
Ethyl fumarate (CAS NO.2459-05-4) is also named as Ethyl hydrogen fumarate ; Fumaric acid, monoethyl ester ; Monoethyl fumarate ; Monoethyl trans-2-butenedioate ; NSC 524101 ; 2-Butenedioic acid (E)-, monoethyl ester (9CI) ; Fumaric acid, ethyl ester . Ethyl fumarate (CAS NO.2459-05-4) is almost white to beige cryatalline power.