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CAS No.: | 105-75-9 |
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Name: | Dibutyl fumarate |
Article Data: | 30 |
Molecular Structure: | |
Formula: | C12H20O4 |
Molecular Weight: | 228.288 |
Synonyms: | 2-Butenedioicacid (2E)-, dibutyl ester (9CI);2-Butenedioic acid (E)-, dibutyl ester;Fumaric acid, dibutyl ester (6CI,8CI);Butyl fumarate;Fumaric acid di-n-butyl ester;NSC 140;RC Comonomer DBF;Staflex DBF; |
EINECS: | 203-327-9 |
Density: | 1.004 g/cm3 |
Melting Point: | -18 °C |
Boiling Point: | 280 °C at 760 mmHg |
Flash Point: | 136.4 °C |
Solubility: | 11.09mg/L at 20℃ |
Appearance: | Clear colourless liquid |
Risk Codes: | 36/37/38 |
Safety: | 24/25 |
PSA: | 52.60000 |
LogP: | 2.22920 |
Reported in EPA TSCA Inventory.
The 2-Butenedioic acid(2E)-, 1,4-dibutyl ester, with the CAS registry number 105-75-9, is also known as Fumaric acid di-n-butyl ester. It belongs to the product categories of Fatty Acid Esters (Plasticizer); Functional Materials; Plasticizer. Its EINECS number is 203-327-9. This chemical's molecular formula is C12H20O4 and molecular weight is 228.28. What's more, its systematic name is dibutyl (2E)-but-2-enedioate. It is used as an organic solvent and organic intermediates. When using it, you must avoid contact with eyes.
Physical properties of 2-Butenedioic acid(2E)-, 1,4-dibutyl ester are: (1)ACD/LogP: 3.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.81; (4)ACD/LogD (pH 7.4): 3.81; (5)ACD/BCF (pH 5.5): 461.68; (6)ACD/BCF (pH 7.4): 461.68; (7)ACD/KOC (pH 5.5): 2810.22; (8)ACD/KOC (pH 7.4): 2810.22; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.451; (14)Molar Refractivity: 61.25 cm3; (15)Molar Volume: 227.1 cm3; (16)Polarizability: 24.28×10-24cm3; (17)Surface Tension: 33.4 dyne/cm; (18)Density: 1.004 g/cm3; (19)Flash Point: 136.4 °C; (20)Enthalpy of Vaporization: 51.87 kJ/mol; (21)Boiling Point: 280 °C at 760 mmHg; (22)Vapour Pressure: 0.00388 mmHg at 25°C.
Preparation: this chemical can be prepared by acrylic acid butyl ester by heating. This reaction will need reagent ruthenium complex and solvent CH2Cl2 with the reaction time of 3 hours. The yield is about 87%.
Uses of 2-Butenedioic acid(2E)-, 1,4-dibutyl ester: it can be used to produce methylenesuccinic acid dibutyl ester by heating. It will need reagent CsF and solvent 1,2-dimethoxy-ethane with the reaction time of 24 hours. The yield is about 50%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCC)/C=C/C(=O)OCCCC
(2)Std. InChI: InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+
(3)Std. InChIKey: JBSLOWBPDRZSMB-BQYQJAHWSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 250mg/kg (250mg/kg) | National Technical Information Service. Vol. AD691-490. | |
rabbit | LD50 | skin | 15900uL/kg (15.9mL/kg) | AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951. | |
rat | LD50 | oral | 8530mg/kg (8530mg/kg) | AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951. |