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| CAS No.: | 623-91-6 |
|---|---|
| Name: | Diethyl fumarate |
| Molecular Structure: | |
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|
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| Formula: | C8H12O4 |
| Molecular Weight: | 172.181 |
| Synonyms: | 2-Butenedioicacid (2E)-, diethyl ester (9CI);2-Butenedioic acid (E)-, diethyl ester;Fumaric acid, diethyl ester (6CI,8CI);(2E)-2-Butenedioic acid diethyl ester;NSC 20954; |
| EINECS: | 210-819-7 |
| Density: | 1.068 g/cm3 |
| Melting Point: | 1-2 °C(lit.) |
| Boiling Point: | 214 °C at 760 mmHg |
| Flash Point: | 93.3 °C |
| Solubility: | immiscible |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 23 |
| PSA: | 52.60000 |
| LogP: | 0.66880 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The CAS registry number of Diethyl fumarate is 623-91-6. With the EINECS registry number 210-819-7, its IUPAC name is diethyl (E)-but-2-enedioate. In addition, the molecular formula is C8H12O4. What's more, it is a colourless liquid and incompatible with strong oxidizing agents, acids, bases, reducing agents. Besides, it is used as a intermediate and solvent in organic synthesis.
Physical properties about this chemical are: (1)ACD/LogP: 1.68; (2)ACD/LogD (pH 5.5): 1.68; (3)ACD/LogD (pH 7.4): 1.68; (4)ACD/BCF (pH 5.5): 11.2; (5)ACD/BCF (pH 7.4): 11.2; (6)ACD/KOC (pH 5.5): 196.12; (7)ACD/KOC (pH 7.4): 196.12; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 52.6 Å2; (11)Index of Refraction: 1.442; (12)Molar Refractivity: 42.71 cm3; (13)Molar Volume: 161.1 cm3; (14)Polarizability: 16.93 ×10-24cm3; (15)Surface Tension: 33.2 dyne/cm; (16)Density: 1.068 g/cm3; (17)Flash Point: 93.3 °C; (18)Enthalpy of Vaporization: 45.03 kJ/mol; (19)Boiling Point: 214 °C at 760 mmHg; (20)Vapour Pressure: 0.159 mmHg at 25°C.
Preparation of Diethyl fumarate: it can be prepared by bromo-succinic acid diethyl ester. This reaction will need reagent 1-(trimethylsilyl)-2-pyrrolidinone. The yield is about 58% at reaction temperature of 150-155 °C.
Uses of Diethyl fumarate: it can react with butyraldehyde to get butyryl-succinic acid diethyl ester. This reaction will need reagents di-tert-butyl hyponitrite and tert-dodecanethiol, and solvent dioxane. The reaction time is 3.5 hours at reaction temperature of 60 °C. The yield is about 96%.
When you are using this chemical, please be cautious about it as the following:
This chemical irritates skin and eyes and is harmful if swallowed. During using it, do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer).
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)\C=C\C(=O)OCC
(2)Std. InChI: InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+
(3)Std. InChIKey: IEPRKVQEAMIZSS-AATRIKPKSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 1780mg/kg (1780mg/kg) | American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962. |