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| CAS No.: | 759-58-0 |
|---|---|
| Name: | ETHYL 2-CYANO-3-METHYLCROTONATE |
| Article Data: | 38 |
| Molecular Structure: | |
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| Formula: | C8H11NO2 |
| Molecular Weight: | 153.181 |
| Synonyms: | Crotonicacid, 2-cyano-3-methyl-, ethyl ester (6CI,7CI,8CI);2-Cyano-3-methyl-2-butenoicacid ethyl ester;Ethyl 2-cyano-3-methyl-2-butenoate;Ethyl2-cyano-3-methylcrotonate;Ethyl 2-isopropylidene-2-cyanoacetate;Ethylisopropylidene(cyano)acetate;NSC 1074;NSC 11260;NSC 127868; |
| Density: | 1.016 g/cm3 |
| Melting Point: | ca 20℃ |
| Boiling Point: | 280.1 °C at 760 mmHg |
| Flash Point: | 103.7 °C |
| Appearance: | clear colorless to slightly yellow liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-37/39 |
| Transport Information: | UN 3276 |
| PSA: | 50.09000 |
| LogP: | 1.40948 |
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Specification
The 2-Butenoic acid, 2-cyano-3-methyl-, ethyl ester, with the CAS registry number 759-58-0, is also known as Crotonic acid, 2-cyano-3-methyl-, ethyl ester. It belongs to the product categories of Small Molecule; C8 to C9; Carbonyl Compounds; Esters. This chemical's molecular formula is C8H11NO2 and molecular weight is 153.18. What's more, its IUPAC name is Ethyl 2-cyano-3-methylbut-2-enoate. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be kept away from oxidant.
Physical properties about 2-Butenoic acid, 2-cyano-3-methyl-, ethyl ester are: (1)ACD/LogP: 1.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.3; (4)ACD/LogD (pH 7.4): 1.3; (5)ACD/BCF (pH 5.5): 5.74; (6)ACD/BCF (pH 7.4): 5.74; (7)ACD/KOC (pH 5.5): 121.64; (8)ACD/KOC (pH 7.4): 121.64; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 50.09 Å2; (13)Index of Refraction: 1.45; (14)Molar Refractivity: 40.54 cm3; (15)Molar Volume: 150.6 cm3; (16)Polarizability: 16.07×10-24 cm3; (17)Surface Tension: 33.7 dyne/cm; (18)Density: 1.016 g/cm3; (19)Flash Point: 103.7 °C; (20)Enthalpy of Vaporization: 51.88 kJ/mol; (21)Boiling Point: 280.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00386 mmHg at 25 °C.
Preparation of 2-Butenoic acid, 2-cyano-3-methyl-, ethyl ester: this chemical is prepared by reaction of Cyanoacetic acid ethyl ester with Propan-2-one. This reaction needs reagents Ethylenediammonium diacetate and 1-Butyl-3-methylimidazonium tetrafluoroborate. The reaction time is 6 hours with reaction temperature of 20 °C. The yield is about 91 %.
Uses of 2-Butenoic acid, 2-cyano-3-methyl-, ethyl ester: it is used to produce other chemicals. For example, it is used to produce 6-Dimethylamino-4-methyl-2-oxo-2H-pyran-3-carbonitrile. The reaction needs reagent Et3N and solvent CH2Cl2. The reaction temperature is -15 °C to r.t.. The yield is about 57 %.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: N#C\C(=C(/C)C)C(=O)OCC
(2) InChI: InChI=1/C8H11NO2/c1-4-11-8(10)7(5-9)6(2)3/h4H2,1-3H3
(3) InChIKey: PZMDAADKKAXROL-UHFFFAOYAG