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CAS No.: | 2960-66-9 |
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Name: | ETHYL TRANS-4-OXO-2-BUTENOATE |
Article Data: | 33 |
Molecular Structure: | |
Formula: | C6H8O3 |
Molecular Weight: | 128.128 |
Synonyms: | (E)-Ethyl 4-oxo-2-butenoate;(E)-4-Oxo-2-butenoicacid ethyl ester;Ethyl (2E)-4-oxobut-2-enoate;Ethyl (E)-3-formylacrylate;Ethyl fumaraldehydate;Ethyltrans-4-oxo-2-butenoate;Ethyl trans-4-oxo-2-butenoate;Ethyltrans-4-oxobutenoate;(2E)-4-Oxobut-2-enoic acid ethyl ester;Fumaraldehydic acid, ethyl ester(6CI,7CI,8CI);2-Butenoicacid, 4-oxo-, ethyl ester, (E)-;2-butenoic acid, 4-oxo-, ethyl ester, (2E)-;Ethyl (2E)-4-oxobut-2-enoate; |
EINECS: | 1592732-453-0 |
Density: | 1.05 g/cm3 |
Melting Point: | -9ºC |
Boiling Point: | 199.3 °C at 760 mmHg |
Flash Point: | 78.6 °C |
Solubility: | Slightly soluble in water(2.6 g/L at 25°C). |
Hazard Symbols: | R25:Toxic if swallowed.; R34:Causes burns.; R43:May cause sensitization by skin contact.; |
Risk Codes: | 25-34-43 |
Safety: | 23-36/37/39-45 |
Transport Information: | UN 2927 |
PSA: | 43.37000 |
LogP: | 0.30460 |
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The 2-Butenoic acid,4-oxo-, ethyl ester, (2E)-, with the CAS registry number 2960-66-9, has the systematic name of ethyl (2E)-4-oxobut-2-enoate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C6H8O3.
The characteristics of 2-Butenoic acid,4-oxo-, ethyl ester, (2E)- are as followings: (1)ACD/LogP: 0.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23.77; (8)ACD/KOC (pH 7.4): 23.77; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.435; (14)Molar Refractivity: 31.86 cm3; (15)Molar Volume: 121.9 cm3; (16)Polarizability: 12.63×10-24cm3; (17)Surface Tension: 32.6 dyne/cm; (18)Density: 1.05 g/cm3; (19)Flash Point: 78.6 °C; (20)Enthalpy of Vaporization: 43.55 kJ/mol; (21)Boiling Point: 199.3 °C at 760 mmHg; (22)Vapour Pressure: 0.343 mmHg at 25°C.
Uses of 2-Butenoic acid,4-oxo-, ethyl ester, (2E)-: It can react with benzenesulfonamide to produce N-(Phenylsulfonyl)-(4-ethoxycarbonyl)-1-aza-1,3-butadiene. This reaction will need reagent TiCl4, and the menstruum CH2Cl2. The reaction time is 8 hours with temperature of 0°C, and the yield is about 60%.
You should be cautious while dealing with this chemical. It is toxic if swallowed, and may cause sensitization by skin contact. What's more, it may also cause burns. Therefore, you had better take the following instructions: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); Wear suitable protective clothing, gloves and eye/face protection, and if in case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C\C=C\C(=O)OCC
(2)InChI: InChI=1/C6H8O3/c1-2-9-6(8)4-3-5-7/h3-5H,2H2,1H3/b4-3+
(3)InChIKey: SDGAEBKMHIPSAC-ONEGZZNKBW